(2S,4R)-4-(2,4-dimethoxybenzamido)-N-ethyl-1-propanoylpyrrolidine-2-carboxamide

• ChemBase编号: 851179
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c(cc(cc2)OC)OC)C1)C(=O)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CC)NC(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C19H27N3O5/c1-5-17(23)22-11-12(9-15(22)19(25)20-6-2)21-18(24)14-8-7-13(26-3)10-16(14)27-4/h7-8,10,12,15H,5-6,9,11H2,1-4H3,(H,20,25)(H,21,24)/t12-,15+/m1/s1
• InChIKey: LVUJYWZBRHQCCF-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08997707
• LogD (pH = 7.4): 0.08997716
• Log P: 0.08997722
• 摩尔折射率: 99.7407 cm^3
• 极化性: 38.370678 Å^3
• 极化表面积: 96.97 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: 0.36
• LOG S: -2.26
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7