3-{[(1R,2R)-2-(piperidin-1-yl)cyclohexyl]amino}-4-{[4-(trifluoromethyl)phenyl]amino}cyclobutane-1,2-dione

• ChemBase编号: 143317
• 分子式: C22H28F3N3O2
• 平均质量: 423.4718296
• 单一同位素质量: 423.21336181
• SMILES: c1cc(ccc1C(F)(F)F)NC1C(C(=O)C1=O)N[C@@H]1CCCC[C@H]1N1CCCCC1
• Canonical SMILES: O=C1C(=O)C(C1Nc1ccc(cc1)C(F)(F)F)N[C@@H]1CCCC[C@H]1N1CCCCC1
• InChI: InChI=1S/C22H28F3N3O2/c23-22(24,25)14-8-10-15(11-9-14)26-18-19(21(30)20(18)29)27-16-6-2-3-7-17(16)28-12-4-1-5-13-28/h8-11,16-19,26-27H,1-7,12-13H2/t16-,17-,18?,19?/m1/s1
• InChIKey: OGZKYKUCJLBYBG-YYZRRKBYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,2R)-2-(piperidin-1-yl)cyclohexyl]amino}-4-{[4-(trifluoromethyl)phenyl]amino}cyclobutane-1,2-dione
• IUPAC传统名: 3-{[(1R,2R)-2-(piperidin-1-yl)cyclohexyl]amino}-4-{[4-(trifluoromethyl)phenyl]amino}cyclobutane-1,2-dione
• 别名: 3-{[(1R,2R)-2-(1-Piperidinyl)cyclohexyl]amino}-4-{[4-(trifluoromethyl)phenyl]amino}-3-cyclobutene-1,2-dione; Rawal Squaramide Organocatalyst; N-[(1R,2R)-2-(1-Piperidinyl)cyclohexyl]-N′-[4-(trifluoromethyl)phenyl]squaramide

登记号

• CAS号: 1211565-08-0
• MDL号: MFCD18827464
• PubChem SID: 162237538
• PubChem CID: 71310923

理论计算性质

• Acid pKa: 8.525341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9812741
• LogD (pH = 7.4): 3.6723988
• Log P: 3.9225051
• 摩尔折射率: 109.1076 cm^3
• 极化性: 41.138172 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 比旋光度: [α]/D -42.0±2.0°, c = 1 in DMSO

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 德国WGK号: 3
• 危险公开号: 37/38-41
• 安全公开号: 26-39
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338

产品相关信息

• 纯度: ≥94.5% (HPLC); 95%
• 杂质: ≤2.0% pyridine
• Empirical Formula (Hill Notation): C22H26F3N3O2

详细说明

Sigma Aldrich - 728357

Application
Catalyst for enantioselective Michael addition1.