(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 520652
• 分子式: C31H41N5O
• 平均质量: 499.69014
• 单一同位素质量: 499.33111096
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(ccc(c1)C)C)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1cc(C)ccc1C)CC
• InChI: InChI=1S/C31H41N5O/c1-5-35(6-2)29-13-11-25(12-14-29)21-36-22-28(33-20-27-16-23(3)9-10-24(27)4)17-30(36)31(37)34-19-26-8-7-15-32-18-26/h7-16,18,28,30,33H,5-6,17,19-22H2,1-4H3,(H,34,37)/t28-,30-/m0/s1
• InChIKey: KNJZLYGPJAMGIU-JDXGNMNLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(diethylamino)benzyl]-4-[(2,5-dimethylbenzyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.128292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0143992
• LogD (pH = 7.4): 2.7364907
• Log P: 4.6848903
• 摩尔折射率: 153.517 cm^3
• 极化性: 58.952198 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.29
• LOG S: -5.13
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8