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

• ChemBase编号: 602950
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(N2CC3(CN(CCC4CCCCC4)CCC3)CC2)c(C(=O)N)cccn1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C22H34N4O/c23-20(27)19-8-4-12-24-21(19)26-15-11-22(17-26)10-5-13-25(16-22)14-9-18-6-2-1-3-7-18/h4,8,12,18H,1-3,5-7,9-11,13-17H2,(H2,23,27)
• InChIKey: RUPFYYPJXGBAOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.747176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18850152
• LogD (pH = 7.4): 1.0094132
• Log P: 3.3373957
• 摩尔折射率: 110.9262 cm^3
• 极化性: 42.209595 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.15
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5