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

• ChemBase编号: 406074
• 分子式: C31H31ClN4O2
• 平均质量: 527.05644
• 单一同位素质量: 526.21355393
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C31H31ClN4O2/c32-26-13-11-23(12-14-26)21-36-22-27(17-30(36)31(37)35-20-25-7-5-15-33-18-25)34-19-24-6-4-10-29(16-24)38-28-8-2-1-3-9-28/h1-16,18,27,30,34H,17,19-22H2,(H,35,37)/t27-,30-/m0/s1
• InChIKey: JDIQRBWZILNLNJ-FIBWVYCGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.376317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7789626
• LogD (pH = 7.4): 3.264477
• Log P: 4.9407196
• 摩尔折射率: 150.5544 cm^3
• 极化性: 59.073658 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.93
• LOG S: -5.31
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10