(2S)-1-acetyl-N-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 761626
• 分子式: C16H17ClN2O2S
• 平均质量: 336.83638
• 单一同位素质量: 336.06992647
• SMILES: c1(c(c2c(s1)cccc2)Cl)CNC(=O)[C@H]1N(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)NCc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C16H17ClN2O2S/c1-10(20)19-8-4-6-12(19)16(21)18-9-14-15(17)11-5-2-3-7-13(11)22-14/h2-3,5,7,12H,4,6,8-9H2,1H3,(H,18,21)/t12-/m0/s1
• InChIKey: ZVQQYNXIFAVMBI-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-acetyl-N-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-acetyl-N-[(3-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: 1-acetyl-N-[(3-chloro-1-benzothien-2-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.356214
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2665162
• LogD (pH = 7.4): 2.266516
• Log P: 2.2665164
• 摩尔折射率: 86.8907 cm^3
• 极化性: 34.817284 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: 2.71
• LOG S: -3.49
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3