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

• ChemBase编号: 850964
• 分子式: C33H34N4O2
• 平均质量: 518.64866
• 单一同位素质量: 518.26817635
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1cccc(c1)Oc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C33H34N4O2/c38-33(36-22-25-9-7-15-34-20-25)32-19-28(23-37(32)29-17-26-10-4-5-11-27(26)18-29)35-21-24-8-6-14-31(16-24)39-30-12-2-1-3-13-30/h1-16,20,28-29,32,35H,17-19,21-23H2,(H,36,38)/t28-,32-/m0/s1
• InChIKey: VOHSOZUMYCXYTB-IUDBTDONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.055688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3549237
• LogD (pH = 7.4): 3.0323105
• Log P: 4.724992
• 摩尔折射率: 153.4844 cm^3
• 极化性: 60.041115 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.37
• LOG S: -5.57
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9