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

• ChemBase编号: 587981
• 分子式: C32H34N4O2
• 平均质量: 506.63796
• 单一同位素质量: 506.26817635
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c2c(c(cc1)OC)cccc2)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)CN[C@@H]1CN([C@@H](C1)C(=O)NCc1cccnc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C32H34N4O2/c1-38-31-13-12-25(28-10-4-5-11-29(28)31)20-34-26-17-30(32(37)35-19-22-7-6-14-33-18-22)36(21-26)27-15-23-8-2-3-9-24(23)16-27/h2-14,18,26-27,30,34H,15-17,19-21H2,1H3,(H,35,37)/t26-,30-/m0/s1
• InChIKey: JYPIZZFYRVJOEB-YZNIXAGQSA-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-methoxynaphthalen-1-yl)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-methoxynaphthalen-1-yl)methyl]amino}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-{[(4-methoxy-1-naphthyl)methyl]amino}-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 4.36
• LOG S: -4.97
• 极化表面积: 66.49 Å^2

JChem

• 里宾斯基五规则: false
• Acid pKa: 15.219427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5466519
• LogD (pH = 7.4): 1.9629657
• Log P: 4.05651
• 摩尔折射率: 150.157 cm^3
• 极化性: 59.763634 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8