(2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide

• ChemBase编号: 762033
• 分子式: C24H36ClN3O
• 平均质量: 418.01514
• 单一同位素质量: 417.25469047
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCCC1=C(CCCC1(C)C)C)Cc1cc(Cl)ccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C24H36ClN3O/c1-17-7-6-11-24(2,3)21(17)10-12-27-20-14-22(23(29)26-4)28(16-20)15-18-8-5-9-19(25)13-18/h5,8-9,13,20,22,27H,6-7,10-12,14-16H2,1-4H3,(H,26,29)/t20-,22-/m0/s1
• InChIKey: APNCCQYDCJAPTD-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-N-methyl-4-{[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]amino}pyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-N-methyl-4-{[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.787538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8782799
• LogD (pH = 7.4): 1.6016179
• Log P: 4.114905
• 摩尔折射率: 121.824 cm^3
• 极化性: 47.904747 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.78
• LOG S: -3.61
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7