(2S,4R)-N,N-diethyl-4-(2-hydroxybenzamido)-1-propanoylpyrrolidine-2-carboxamide

• ChemBase编号: 768952
• 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](NC(=O)c2c(O)cccc2)C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ccccc1O
• InChI: InChI=1S/C19H27N3O4/c1-4-17(24)22-12-13(11-15(22)19(26)21(5-2)6-3)20-18(25)14-9-7-8-10-16(14)23/h7-10,13,15,23H,4-6,11-12H2,1-3H3,(H,20,25)/t13-,15+/m1/s1
• InChIKey: FJWCTECTWAHKLW-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.189985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3313588
• LogD (pH = 7.4): 1.267467
• Log P: 1.3322384
• 摩尔折射率: 98.4405 cm^3
• 极化性: 37.592186 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: 1.31
• LOG S: -2.37
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6