6-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 627894
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(c2nc(C(=O)NC)ccc2)CC1
• Canonical SMILES: CNC(=O)c1cccc(n1)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-22-19(26)17-9-5-10-18(23-17)24-14-12-21(15-24)11-6-13-25(20(21)27)16-7-3-2-4-8-16/h5,9-10,16H,2-4,6-8,11-15H2,1H3,(H,22,26)
• InChIKey: VTCKIRZVTDVJFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: 6-{7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-N-methylpyridine-2-carboxamide
• 别名: 6-(7-cyclohexyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.612308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6690235
• LogD (pH = 7.4): 2.669416
• Log P: 2.669421
• 摩尔折射率: 105.8734 cm^3
• 极化性: 40.062305 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.33
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3