N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 499717
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: s1c(C(=O)NCC2(N(C)C)CCCCC2)ccc1C1NCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1ccc(s1)C1CCCN1)C
• InChI: InChI=1S/C18H29N3OS/c1-21(2)18(10-4-3-5-11-18)13-20-17(22)16-9-8-15(23-16)14-7-6-12-19-14/h8-9,14,19H,3-7,10-13H2,1-2H3,(H,20,22)
• InChIKey: CXPIMOMOZKGGOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.9296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.683478
• LogD (pH = 7.4): -1.2381401
• Log P: 2.8584802
• 摩尔折射率: 96.0892 cm^3
• 极化性: 37.361763 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.14
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5