4-cyano-1-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 721923
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NC1(CN2CCCC2)CCCCC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NC1(CCCCC1)CN1CCCC1)C
• InChI: InChI=1S/C18H26N4O/c1-21-13-15(12-19)11-16(21)17(23)20-18(7-3-2-4-8-18)14-22-9-5-6-10-22/h11,13H,2-10,14H2,1H3,(H,20,23)
• InChIKey: AHKPNFWWLDHZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-1-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-1-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]pyrrole-2-carboxamide
• 别名: 4-cyano-1-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.361083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0290271
• LogD (pH = 7.4): 0.4373973
• Log P: 2.2747009
• 摩尔折射率: 91.7516 cm^3
• 极化性: 34.79262 Å^3
• 极化表面积: 61.06 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.13
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 4