(2S,4S)-N-ethyl-4-(2-hydroxy-5-methylbenzamido)-1-(3-methoxypropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 638244
• 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)CCCOC)C(=O)NCC)c(ccc(c1)C)O
• Canonical SMILES: COCCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C19H29N3O4/c1-4-20-19(25)16-11-14(12-22(16)8-5-9-26-3)21-18(24)15-10-13(2)6-7-17(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: ZBTOKUOWUIZRGS-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(2-hydroxy-5-methylbenzamido)-1-(3-methoxypropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(2-hydroxy-5-methylbenzamido)-1-(3-methoxypropyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(2-hydroxy-5-methylbenzoyl)amino]-1-(3-methoxypropyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.562437
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3078328
• LogD (pH = 7.4): 1.1258447
• Log P: 1.1852001
• 摩尔折射率: 100.8472 cm^3
• 极化性: 38.509937 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: 0.99
• LOG S: -2.12
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8