(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-({[4-(propan-2-yl)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 509191
• 分子式: C32H43N5O
• 平均质量: 513.71672
• 单一同位素质量: 513.34676102
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(cc1)C(C)C)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccc(cc1)C(C)C)CC
• InChI: InChI=1S/C32H43N5O/c1-5-36(6-2)30-15-11-26(12-16-30)22-37-23-29(34-20-25-9-13-28(14-10-25)24(3)4)18-31(37)32(38)35-21-27-8-7-17-33-19-27/h7-17,19,24,29,31,34H,5-6,18,20-23H2,1-4H3,(H,35,38)/t29-,31-/m0/s1
• InChIKey: FMGPHCUJOMWPFL-SMCANUKXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-({[4-(propan-2-yl)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(4-isopropylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(diethylamino)benzyl]-4-[(4-isopropylbenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.134143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.225386
• LogD (pH = 7.4): 3.0098126
• Log P: 4.9030566
• 摩尔折射率: 157.6254 cm^3
• 极化性: 60.875885 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.77
• LOG S: -5.73
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8