(2S,4R)-4-amino-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 377988
• 分子式: C15H15ClFN3O2S
• 平均质量: 355.8149032
• 单一同位素质量: 355.05575364
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1sc2c(c1Cl)c(F)ccc2)N
• InChI: InChI=1S/C15H15ClFN3O2S/c1-19-14(21)9-5-7(18)6-20(9)15(22)13-12(16)11-8(17)3-2-4-10(11)23-13/h2-4,7,9H,5-6,18H2,1H3,(H,19,21)/t7-,9+/m1/s1
• InChIKey: VEOGVCPHBVNCNH-APPZFPTMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.943694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6552976
• LogD (pH = 7.4): -0.453223
• Log P: 1.2843401
• 摩尔折射率: 86.1404 cm^3
• 极化性: 34.06651 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.99
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2