(2S,4S)-1-(2-ethoxyethyl)-N-ethyl-4-(2-hydroxy-4-methylbenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 816790
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CCOCC)C(=O)NCC)c(cc(cc1)C)O
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCOCC)NC(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C19H29N3O4/c1-4-20-19(25)16-11-14(12-22(16)8-9-26-5-2)21-18(24)15-7-6-13(3)10-17(15)23/h6-7,10,14,16,23H,4-5,8-9,11-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,16-/m0/s1
• InChIKey: SDGOGIUXOMITKA-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(2-ethoxyethyl)-N-ethyl-4-(2-hydroxy-4-methylbenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(2-ethoxyethyl)-N-ethyl-4-(2-hydroxy-4-methylbenzamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2-ethoxyethyl)-N-ethyl-4-[(2-hydroxy-4-methylbenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.301564
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.48784587
• LogD (pH = 7.4): 1.5278068
• Log P: 1.4721668
• 摩尔折射率: 100.7304 cm^3
• 极化性: 38.5105 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.2
• LOG S: -2.29
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8