(2S,4S)-4-(3-cyclopropylpropanamido)-N-ethyl-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 681958
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)c2cc(O)ccc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCC1CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccc(c1)O)NC(=O)CCC1CC1
• InChI: InChI=1S/C20H27N3O4/c1-2-21-19(26)17-11-15(22-18(25)9-8-13-6-7-13)12-23(17)20(27)14-4-3-5-16(24)10-14/h3-5,10,13,15,17,24H,2,6-9,11-12H2,1H3,(H,21,26)(H,22,25)/t15-,17-/m0/s1
• InChIKey: JHVKDFZNASMOCD-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3-cyclopropylpropanamido)-N-ethyl-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(3-cyclopropylpropanamido)-N-ethyl-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(3-cyclopropylpropanoyl)amino]-N-ethyl-1-(3-hydroxybenzoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.815309
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.813976
• LogD (pH = 7.4): 0.79791504
• Log P: 0.81418496
• 摩尔折射率: 100.7436 cm^3
• 极化性: 38.705738 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: -0.52
• LOG S: -2.21
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7