N-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 540867
• 分子式: C15H19ClN2O2S
• 平均质量: 326.84156
• 单一同位素质量: 326.08557654
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1sc(cc1)Cl)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1ccc(s1)Cl
• InChI: InChI=1S/C15H19ClN2O2S/c16-13-6-5-12(21-13)8-17-15(20)10-7-14(19)18(9-10)11-3-1-2-4-11/h5-6,10-11H,1-4,7-9H2,(H,17,20)
• InChIKey: FAMURUXXCUARIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-1-cyclopentyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.45143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.201549
• LogD (pH = 7.4): 2.201549
• Log P: 2.2015493
• 摩尔折射率: 81.8398 cm^3
• 极化性: 32.195053 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.1
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4