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

• ChemBase编号: 827491
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CC)C(=O)c1ccc(cc1)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)O)NC(=O)CC)CC
• InChI: InChI=1S/C19H27N3O4/c1-4-17(24)20-14-11-16(19(26)21(5-2)6-3)22(12-14)18(25)13-7-9-15(23)10-8-13/h7-10,14,16,23H,4-6,11-12H2,1-3H3,(H,20,24)/t14-,16+/m1/s1
• InChIKey: WROGQGHMRYYBQA-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(4-hydroxybenzoyl)-4-propanamidopyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(4-hydroxybenzoyl)-4-propanamidopyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(4-hydroxybenzoyl)-4-(propionylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.450901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6817554
• LogD (pH = 7.4): 0.6454831
• Log P: 0.68223846
• 摩尔折射率: 98.4405 cm^3
• 极化性: 37.589294 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.05
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6