1-cyclopentyl-N-[2-(5-methylthiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 567939
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1sc(cc1)C)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1ccc(s1)C
• InChI: InChI=1S/C17H24N2O2S/c1-12-6-7-15(22-12)8-9-18-17(21)13-10-16(20)19(11-13)14-4-2-3-5-14/h6-7,13-14H,2-5,8-11H2,1H3,(H,18,21)
• InChIKey: PEHGCPNXURMYTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.76111
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3660305
• LogD (pH = 7.4): 2.3660305
• Log P: 2.3660305
• 摩尔折射率: 87.7968 cm^3
• 极化性: 33.81643 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.23
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5