(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-({[4-(dimethylamino)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 365052
• 分子式: C29H35N5O
• 平均质量: 469.6211
• 单一同位素质量: 469.28416077
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(N(C)C)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)N(C)C)NCc1cccnc1
• InChI: InChI=1S/C29H35N5O/c1-33(2)26-11-9-21(10-12-26)18-31-25-16-28(29(35)32-19-22-6-5-13-30-17-22)34(20-25)27-14-23-7-3-4-8-24(23)15-27/h3-13,17,25,27-28,31H,14-16,18-20H2,1-2H3,(H,32,35)/t25-,28-/m0/s1
• InChIKey: KIWHGVGYOYGAHY-LSYYVWMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.30371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17739804
• LogD (pH = 7.4): 1.3649176
• Log P: 3.3327484
• 摩尔折射率: 141.6722 cm^3
• 极化性: 54.526165 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.83
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7