1-{2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl}-N-[(1R,2R)-2-({2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl}methanesulfonamido)cyclohexyl]methanesulfonamide

• ChemBase编号: 141110
• 分子式: C26H46N2O6S2
• 平均质量: 546.78324
• 单一同位素质量: 546.2797292
• SMILES: CC1(C2CCC1(C(C2)O)CS(=O)(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)CC12CCC(C1(C)C)CC2O)C
• Canonical SMILES: OC1CC2C(C1(CC2)CS(=O)(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)CC12CCC(C2(C)C)CC1O)(C)C
• InChI: InChI=1S/C26H46N2O6S2/c1-23(2)17-9-11-25(23,21(29)13-17)15-35(31,32)27-19-7-5-6-8-20(19)28-36(33,34)16-26-12-10-18(14-22(26)30)24(26,3)4/h17-22,27-30H,5-16H2,1-4H3/t17?,18?,19-,20-,21?,22?,25?,26?/m1/s1
• InChIKey: KVVHJCZXSZVOLS-ODWRNFHXSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl}-N-[(1R,2R)-2-({2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl}methanesulfonamido)cyclohexyl]methanesulfonamide
• IUPAC传统名: 1-{2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl}-N-[(1R,2R)-2-({2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptan-1-yl}methanesulfonamido)cyclohexyl]methanesulfonamide
• 别名: N,N′-(1R,2R)-(-)-1,2-环己二基双[2-羟基-7,7-二甲基-二环[2.2.1]庚烷-1-甲烷磺酰胺]; N,N′-(1R,2R)-(-)-1,2-cyclohexanediylbis[2-hydroxy-7,7-dimethyl-bicyclo[2.2.1]heptane-1-methanesulfonamide]

登记号

• PubChem SID: 24885156; 162235345
• PubChem CID: 12995186

理论计算性质

• Acid pKa: 9.21096
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.3786283
• LogD (pH = 7.4): 1.372759
• Log P: 1.3787031
• 摩尔折射率: 137.9446 cm^3
• 极化性: 56.90502 Å^3
• 极化表面积: 132.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 194-198 °C
• 比旋光度: [α]20/D -36°, 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
• 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): C26H46N2O6S2

详细说明

Sigma Aldrich - 673315

Application
在乙烯基锌试剂作用下进行钛催化的酮和烯酮乙烯化时用到的配体。1
包装
250 mg in glass bottle