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

• ChemBase编号: 420317
• 分子式: C28H33ClN4O
• 平均质量: 477.04082
• 单一同位素质量: 476.23428938
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(cc1)C(C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C28H33ClN4O/c1-20(2)24-9-5-21(6-10-24)16-31-26-14-27(28(34)32-17-23-4-3-13-30-15-23)33(19-26)18-22-7-11-25(29)12-8-22/h3-13,15,20,26-27,31H,14,16-19H2,1-2H3,(H,32,34)/t26-,27-/m0/s1
• InChIKey: GPAXKJAIEYKMSD-SVBPBHIXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.58936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4660802
• LogD (pH = 7.4): 2.8038592
• Log P: 4.6854415
• 摩尔折射率: 138.5044 cm^3
• 极化性: 54.194935 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 5.26
• LOG S: -5.09
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8