(2S)-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 756771
• 分子式: C16H16ClFN2O2S
• 平均质量: 354.8268432
• 单一同位素质量: 354.06050466
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1[C@H](C(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C16H16ClFN2O2S/c1-2-19-15(21)10-6-4-8-20(10)16(22)14-13(17)12-9(18)5-3-7-11(12)23-14/h3,5,7,10H,2,4,6,8H2,1H3,(H,19,21)/t10-/m0/s1
• InChIKey: UFQGUZYOKAWMME-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870081
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8957276
• LogD (pH = 7.4): 2.8957274
• Log P: 2.8957276
• 摩尔折射率: 87.9136 cm^3
• 极化性: 34.36491 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.85
• LOG S: -4.22
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3