2-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carboxamide

• ChemBase编号: 405140
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(N2CC3(CN(CC4CCCCC4)CCC3)CC2)c(C(=O)N)cccn1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C21H32N4O/c22-19(26)18-8-4-11-23-20(18)25-13-10-21(16-25)9-5-12-24(15-21)14-17-6-2-1-3-7-17/h4,8,11,17H,1-3,5-7,9-10,12-16H2,(H2,22,26)
• InChIKey: LSMOGZBTIWKJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]pyridine-3-carboxamide
• 别名: 2-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.747222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5877306
• LogD (pH = 7.4): 0.3641155
• Log P: 2.9707806
• 摩尔折射率: 106.2482 cm^3
• 极化性: 40.367107 Å^3
• 极化表面积: 62.46 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: 3.27
• LOG S: -4.59
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4