N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide

• ChemBase编号: 851153
• 分子式: C17H19ClFN3OS
• 平均质量: 367.8686632
• 单一同位素质量: 367.09213914
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C17H19ClFN3OS/c1-21-5-6-22-8-10(7-11(22)9-21)20-17(23)16-15(18)14-12(19)3-2-4-13(14)24-16/h2-4,10-11H,5-9H2,1H3,(H,20,23)/t10-,11-/m0/s1
• InChIKey: TZSMQTUVMHOUBK-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-4-fluoro-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.506003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13195929
• LogD (pH = 7.4): 1.6315465
• Log P: 2.676506
• 摩尔折射率: 94.4845 cm^3
• 极化性: 37.26805 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.46
• LOG S: -3.98
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2