(2S,4R)-1-[(2-chlorophenyl)methyl]-4-{[(3-methoxyphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 684052
• 分子式: C23H30ClN3O2
• 平均质量: 415.9562
• 单一同位素质量: 415.2026549
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(OC)ccc1)Cc1c(Cl)cccc1
• Canonical SMILES: COc1cccc(c1)CN[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C23H30ClN3O2/c1-16(2)26-23(28)22-12-19(25-13-17-7-6-9-20(11-17)29-3)15-27(22)14-18-8-4-5-10-21(18)24/h4-11,16,19,22,25H,12-15H2,1-3H3,(H,26,28)/t19-,22+/m1/s1
• InChIKey: SEANZPJXDCWSJO-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-chlorophenyl)methyl]-4-{[(3-methoxyphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-chlorophenyl)methyl]-N-isopropyl-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-chlorobenzyl)-N-isopropyl-4-[(3-methoxybenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.688438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44089538
• LogD (pH = 7.4): 1.8410019
• Log P: 3.5493436
• 摩尔折射率: 117.4885 cm^3
• 极化性: 46.24814 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.21
• LOG S: -3.23
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6