(2S,4R)-N,N-diethyl-1-(2-hydroxybenzoyl)-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 707982
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(=O)c2c(O)cccc2)[C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)COC
• Canonical SMILES: COCC(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1ccccc1O)C(=O)N(CC)CC
• InChI: InChI=1S/C19H27N3O5/c1-4-21(5-2)19(26)15-10-13(20-17(24)12-27-3)11-22(15)18(25)14-8-6-7-9-16(14)23/h6-9,13,15,23H,4-5,10-12H2,1-3H3,(H,20,24)/t13-,15+/m1/s1
• InChIKey: QVAGSKJKRBKUIZ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(2-hydroxybenzoyl)-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(2-hydroxybenzoyl)-4-(2-methoxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(2-hydroxybenzoyl)-4-[(methoxyacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.165164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4566499
• LogD (pH = 7.4): 0.3892912
• Log P: 0.45758107
• 摩尔折射率: 100.267 cm^3
• 极化性: 38.317505 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -1.9
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 7