N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 654163
• 分子式: C15H24N2OS
• 平均质量: 280.42886
• 单一同位素质量: 280.1609344
• SMILES: N(C(=O)C1CNCC1)(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)C1CNCC1)Cc1sccc1C)C
• InChI: InChI=1S/C15H24N2OS/c1-11(2)9-17(10-14-12(3)5-7-19-14)15(18)13-4-6-16-8-13/h5,7,11,13,16H,4,6,8-10H2,1-3H3
• InChIKey: WDVOCJGEWDIADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide
• 别名: N-isobutyl-N-[(3-methyl-2-thienyl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.60746485
• LogD (pH = 7.4): -0.23800509
• Log P: 2.6270595
• 摩尔折射率: 80.2238 cm^3
• 极化性: 31.154814 Å^3
• 极化表面积: 32.34 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: 2.67
• LOG S: -3.52
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5