N,N-dimethyl-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 531397
• 分子式: C15H24N2OS
• 平均质量: 280.42886
• 单一同位素质量: 280.1609344
• SMILES: c1(sc(C2N(CC(C)C)CCC2)cc1)C(=O)N(C)C
• Canonical SMILES: CC(CN1CCCC1c1ccc(s1)C(=O)N(C)C)C
• InChI: InChI=1S/C15H24N2OS/c1-11(2)10-17-9-5-6-12(17)13-7-8-14(19-13)15(18)16(3)4/h7-8,11-12H,5-6,9-10H2,1-4H3
• InChIKey: QRQWKHWLQJVJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-(1-isobutyl-2-pyrrolidinyl)-N,N-dimethyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.19886494
• LogD (pH = 7.4): 1.4238757
• Log P: 2.9678235
• 摩尔折射率: 81.1019 cm^3
• 极化性: 31.038954 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.08
• LOG S: -3.02
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4