(2S,4R)-N-ethyl-4-(3-hydroxypropanamido)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 551977
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(=O)c2c(cc(cc2)C)OC)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCO
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1OC)C)NC(=O)CCO
• InChI: InChI=1S/C19H27N3O5/c1-4-20-18(25)15-10-13(21-17(24)7-8-23)11-22(15)19(26)14-6-5-12(2)9-16(14)27-3/h5-6,9,13,15,23H,4,7-8,10-11H2,1-3H3,(H,20,25)(H,21,24)/t13-,15+/m1/s1
• InChIKey: QQTTVGHFDUUCJW-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(3-hydroxypropanamido)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(3-hydroxypropanamido)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(3-hydroxypropanoyl)amino]-1-(2-methoxy-4-methylbenzoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.846944
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5197013
• LogD (pH = 7.4): -0.5197013
• Log P: -0.5197013
• 摩尔折射率: 100.0934 cm^3
• 极化性: 38.24288 Å^3
• 极化表面积: 107.97 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: 3
• Log P: -1.81
• LOG S: -1.72
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 7