7-(cyclohexylmethyl)-2-(6-methylpyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 630619
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C22H31N3O2/c1-17-7-5-10-19(23-17)20(26)25-14-12-22(16-25)11-6-13-24(21(22)27)15-18-8-3-2-4-9-18/h5,7,10,18H,2-4,6,8-9,11-16H2,1H3
• InChIKey: LGJXBEBPOPTKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-(6-methylpyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-(6-methylpyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[(6-methyl-2-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6368897
• LogD (pH = 7.4): 2.6369774
• Log P: 2.6369786
• 摩尔折射率: 105.3503 cm^3
• 极化性: 40.680588 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.66
• LOG S: -4.34
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3