3-chloro-4-fluoro-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 832830
• 分子式: C16H18ClFN2O2S
• 平均质量: 356.8427232
• 单一同位素质量: 356.07615473
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1NC(=O)c1sc2c(c1Cl)c(F)ccc2)C(C)C
• InChI: InChI=1S/C16H18ClFN2O2S/c1-8(2)20-6-10(11(21)7-20)19-16(22)15-14(17)13-9(18)4-3-5-12(13)23-15/h3-5,8,10-11,21H,6-7H2,1-2H3,(H,19,22)/t10-,11-/m0/s1
• InChIKey: MPZRSSJLPJYPQZ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-4-fluoro-N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-[(3S*,4S*)-4-hydroxy-1-isopropyl-3-pyrrolidinyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.391882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9658543
• LogD (pH = 7.4): 2.555861
• Log P: 2.8527076
• 摩尔折射率: 89.0287 cm^3
• 极化性: 35.277676 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.31
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3