3-chloro-4-fluoro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-benzothiophene-2-carboxamide

• ChemBase编号: 386272
• 分子式: C14H13ClF2N2OS
• 平均质量: 330.7806264
• 单一同位素质量: 330.04051817
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C14H13ClF2N2OS/c15-12-11-9(17)2-1-3-10(11)21-13(12)14(20)19-6-8-4-7(16)5-18-8/h1-3,7-8,18H,4-6H2,(H,19,20)/t7-,8-/m0/s1
• InChIKey: MYFHDRPPMZJJSE-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.38546
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.35597175
• LogD (pH = 7.4): 1.1637957
• Log P: 2.6473284
• 摩尔折射率: 77.7399 cm^3
• 极化性: 30.732498 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.13
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3