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

• ChemBase编号: 705006
• 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)Cc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1Cl)NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C28H32ClN3O3/c1-34-15-14-30-28(33)27-17-23(20-32(27)19-22-9-5-6-13-26(22)29)31-18-21-8-7-12-25(16-21)35-24-10-3-2-4-11-24/h2-13,16,23,27,31H,14-15,17-20H2,1H3,(H,30,33)/t23-,27-/m0/s1
• InChIKey: WXLCUMJVEDURRD-HOFKKMOUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.611114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2971808
• LogD (pH = 7.4): 2.7116835
• Log P: 4.3869433
• 摩尔折射率: 139.1422 cm^3
• 极化性: 54.75137 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: -4.33
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10