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

• ChemBase编号: 505512
• 分子式: C14H22N2OS
• 平均质量: 266.40228
• 单一同位素质量: 266.14528433
• SMILES: s1c(C2N(CC(C)C)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1CC(C)C
• InChI: InChI=1S/C14H22N2OS/c1-10(2)9-16-8-4-5-11(16)12-6-7-13(18-12)14(17)15-3/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,15,17)
• InChIKey: DARCETHXGXTKJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.845487
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.42588535
• LogD (pH = 7.4): 1.1941948
• Log P: 2.7441475
• 摩尔折射率: 76.2052 cm^3
• 极化性: 29.198843 Å^3

Provided by Chembridge

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.38