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

• ChemBase编号: 842134
• 分子式: C28H32ClN3O3
• 平均质量: 494.02498
• 单一同位素质量: 493.21321958
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1cc(Oc2ccccc2)ccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C28H32ClN3O3/c1-34-14-13-30-28(33)27-17-24(20-32(27)19-22-8-5-9-23(29)15-22)31-18-21-7-6-12-26(16-21)35-25-10-3-2-4-11-25/h2-12,15-16,24,27,31H,13-14,17-20H2,1H3,(H,30,33)/t24-,27-/m0/s1
• InChIKey: FNNXKYLEOVRLIL-IGKIAQTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2964057
• LogD (pH = 7.4): 2.7116387
• Log P: 4.3869433
• 摩尔折射率: 139.1422 cm^3
• 极化性: 54.747353 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.84
• LOG S: -4.42
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10