(2S,4R)-N-[(2-chloropyridin-3-yl)methyl]-4-(3-fluorobenzamido)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 845733
• 分子式: C19H20ClFN4O2
• 平均质量: 390.8391032
• 单一同位素质量: 390.1258818
• SMILES: C(=O)([C@H]1NC[C@H](NC(=O)c2cc(F)ccc2)C1)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: Fc1cccc(c1)C(=O)N[C@H]1CN[C@@H](C1)C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C19H20ClFN4O2/c1-25(11-13-5-3-7-22-17(13)20)19(27)16-9-15(10-23-16)24-18(26)12-4-2-6-14(21)8-12/h2-8,15-16,23H,9-11H2,1H3,(H,24,26)/t15-,16+/m1/s1
• InChIKey: CEWFSEMYEWXWCE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[(2-chloropyridin-3-yl)methyl]-4-(3-fluorobenzamido)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[(2-chloropyridin-3-yl)methyl]-4-(3-fluorobenzamido)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-[(2-chloropyridin-3-yl)methyl]-4-[(3-fluorobenzoyl)amino]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6033894
• LogD (pH = 7.4): -0.13305527
• Log P: 1.4354342
• 摩尔折射率: 101.3078 cm^3
• 极化性: 38.416504 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.37
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5