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

• ChemBase编号: 607005
• 分子式: C24H32ClN3O3
• 平均质量: 445.98218
• 单一同位素质量: 445.21321958
• SMILES: N1([C@H](C(=O)NCCOC)C[C@@H](C1)NCc1ccc(cc1)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)NCc1ccc(cc1)OCC
• InChI: InChI=1S/C24H32ClN3O3/c1-3-31-22-9-7-18(8-10-22)15-27-21-14-23(24(29)26-11-12-30-2)28(17-21)16-19-5-4-6-20(25)13-19/h4-10,13,21,23,27H,3,11-12,14-17H2,1-2H3,(H,26,29)/t21-,23-/m0/s1
• InChIKey: UKALRGOEMSONIO-GMAHTHKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.034440827
• LogD (pH = 7.4): 1.3167129
• Log P: 3.085793
• 摩尔折射率: 124.1132 cm^3
• 极化性: 48.778183 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: 4.19
• LOG S: -3.4
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8