(2S,4S)-4-[(cyclohexylmethyl)amino]-1-{[4-(diethylamino)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 339059
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCC1CCCCC1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NC)NCC1CCCCC1)CC
• InChI: InChI=1S/C24H40N4O/c1-4-27(5-2)22-13-11-20(12-14-22)17-28-18-21(15-23(28)24(29)25-3)26-16-19-9-7-6-8-10-19/h11-14,19,21,23,26H,4-10,15-18H2,1-3H3,(H,25,29)/t21-,23-/m0/s1
• InChIKey: AHNNNKRXHGTGIJ-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(cyclohexylmethyl)amino]-1-{[4-(diethylamino)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(cyclohexylmethyl)amino]-1-{[4-(diethylamino)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(cyclohexylmethyl)amino]-1-[4-(diethylamino)benzyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.724784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15111415
• LogD (pH = 7.4): 0.82048106
• Log P: 3.541057
• 摩尔折射率: 122.1113 cm^3
• 极化性: 47.437046 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.69
• LOG S: -3.48
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 6