(2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 700941
• 分子式: C29H34N4O
• 平均质量: 454.60646
• 单一同位素质量: 454.27326173
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(ccc(c1)C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccc(c(c1)CN[C@H]1C[C@H](N(C1)C1Cc2c(C1)cccc2)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C29H34N4O/c1-20-9-10-21(2)25(12-20)18-31-26-15-28(29(34)32-17-22-6-5-11-30-16-22)33(19-26)27-13-23-7-3-4-8-24(23)14-27/h3-12,16,26-28,31H,13-15,17-19H2,1-2H3,(H,32,34)/t26-,28-/m0/s1
• InChIKey: UAILLALZNRTHND-XCZPVHLTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.276121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7874023
• LogD (pH = 7.4): 2.302437
• Log P: 4.2515473
• 摩尔折射率: 137.326 cm^3
• 极化性: 53.24238 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.22
• LOG S: -4.86
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7