N-[(1-methylpyrrolidin-3-yl)methyl]-3-(thiophen-2-yl)propanamide

• ChemBase编号: 674634
• 分子式: C13H20N2OS
• 平均质量: 252.3757
• 单一同位素质量: 252.12963427
• SMILES: N1(CC(CNC(=O)CCc2sccc2)CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)CCc1cccs1
• InChI: InChI=1S/C13H20N2OS/c1-15-7-6-11(10-15)9-14-13(16)5-4-12-3-2-8-17-12/h2-3,8,11H,4-7,9-10H2,1H3,(H,14,16)
• InChIKey: XSHJYLFIEVKNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-(thiophen-2-yl)propanamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-(thiophen-2-yl)propanamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-(2-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.924446
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.7574568
• LogD (pH = 7.4): -0.18996117
• Log P: 1.4695725
• 摩尔折射率: 71.2987 cm^3
• 极化性: 27.558018 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: 1.18
• LOG S: -2.05
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5