(2S)-3,3-dimethyl-2-({[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]carbamothioyl}amino)-N,N-bis(2-methylpropyl)butanamide

• ChemBase编号: 141252
• 分子式: C32H50N4OS
• 平均质量: 538.8306
• 单一同位素质量: 538.37053324
• SMILES: Cc1ccc(n1[C@@H]1CCCC[C@H]1NC(=S)N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C)c1ccccc1
• Canonical SMILES: CC(CN(C(=O)[C@H](C(C)(C)C)NC(=S)N[C@@H]1CCCC[C@H]1n1c(C)ccc1c1ccccc1)CC(C)C)C
• InChI: InChI=1S/C32H50N4OS/c1-22(2)20-35(21-23(3)4)30(37)29(32(6,7)8)34-31(38)33-26-16-12-13-17-28(26)36-24(5)18-19-27(36)25-14-10-9-11-15-25/h9-11,14-15,18-19,22-23,26,28-29H,12-13,16-17,20-21H2,1-8H3,(H2,33,34,38)/t26-,28-,29-/m1/s1
• InChIKey: RIAIKFUBJYQDBD-CRXYYGHGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3,3-dimethyl-2-({[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]carbamothioyl}amino)-N,N-bis(2-methylpropyl)butanamide
• IUPAC传统名: (2S)-3,3-dimethyl-2-({[(1R,2R)-2-(2-methyl-5-phenylpyrrol-1-yl)cyclohexyl]carbamothioyl}amino)-N,N-bis(2-methylpropyl)butanamide
• 别名: (2S)-3,3-二甲基-2-[[[[(1R,2R)-2-(2-甲基-5-苯基-1H-吡咯-1-基)环己基]氨基]硫代甲基]氨基]-N,N-双(2-甲基丙基)丁酰胺; (2S)-3,3-二甲基-2-[[(1R,2R)-2-(2-甲基-5-苯基-1-吡咯基)环己基]硫脲基]-N,N-双(2-异丁基)丁酰胺; (2S)-3,3-Dimethyl-2-[[[[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]amino]thioxomethyl]amino]-N,N-bis(2-methylpropyl)butanamide; (2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide

登记号

• CAS号: 764650-97-7
• MDL号: MFCD10567032
• PubChem SID: 162235487
• PubChem CID: 11656746

理论计算性质

• Acid pKa: 12.910438
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 7.7011847
• LogD (pH = 7.4): 7.7011833
• Log P: 7.701185
• 摩尔折射率: 163.9944 cm^3
• 极化性: 65.68911 Å^3
• 极化表面积: 49.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 143-147 °C
• 比旋光度: [α]22/D -3°, c = 1 in chloroform

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C32H50N4OS

详细说明

Sigma Aldrich - 693340

Application
用于 acyl-Pictet-Spengler 和 acyl-Mannich 反应的催化剂。1,2
包装
100, 500 mg in glass bottle
Protocols & Applications
Asymmetric Strecker Reactions using Jacobsen Thioureas