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

• ChemBase编号: 423795
• 分子式: C27H31ClN4O2
• 平均质量: 479.01364
• 单一同位素质量: 478.21355393
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c(OCC)cccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOc1ccccc1CN[C@H]1C[C@H](N(C1)Cc1cccc(c1)Cl)C(=O)NCc1cccnc1
• InChI: InChI=1S/C27H31ClN4O2/c1-2-34-26-11-4-3-9-22(26)17-30-24-14-25(27(33)31-16-21-8-6-12-29-15-21)32(19-24)18-20-7-5-10-23(28)13-20/h3-13,15,24-25,30H,2,14,16-19H2,1H3,(H,31,33)/t24-,25-/m0/s1
• InChIKey: ICBYKIKEEDIYCC-DQEYMECFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.37892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6443217
• LogD (pH = 7.4): 2.338409
• Log P: 3.6395693
• 摩尔折射率: 135.5254 cm^3
• 极化性: 53.0966 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.28
• LOG S: -3.58
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8