3-chloro-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-fluoro-1-benzothiophene-2-carboxamide

• ChemBase编号: 669313
• 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]1[C@H](CN(C1)CC)OC
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1sc2c(c1Cl)c(F)ccc2)CC
• InChI: InChI=1S/C16H18ClFN2O2S/c1-3-20-7-10(11(8-20)22-2)19-16(21)15-14(17)13-9(18)5-4-6-12(13)23-15/h4-6,10-11H,3,7-8H2,1-2H3,(H,19,21)/t10-,11-/m0/s1
• InChIKey: PJNPBTWSVYYBSI-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-fluoro-1-benzothiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-fluoro-1-benzothiophene-2-carboxamide
• 别名: 3-chloro-N-[(3S*,4S*)-1-ethyl-4-methoxy-3-pyrrolidinyl]-4-fluoro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.469917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3335766
• LogD (pH = 7.4): 2.8487396
• Log P: 3.0792592
• 摩尔折射率: 89.3611 cm^3
• 极化性: 35.347393 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.46
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4