7-cyclohexyl-2-(3-hydroxypyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 430823
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2ncccc2O)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ncccc1O)C1CCCCC1
• InChI: InChI=1S/C20H27N3O3/c24-16-8-4-11-21-17(16)18(25)22-13-10-20(14-22)9-5-12-23(19(20)26)15-6-2-1-3-7-15/h4,8,11,15,24H,1-3,5-7,9-10,12-14H2
• InChIKey: FETGCKXYGFBLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(3-hydroxypyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(3-hydroxypyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(3-hydroxypyridin-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 7.5224924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.532968
• LogD (pH = 7.4): 2.3001559
• Log P: 2.5370305
• 摩尔折射率: 98.0089 cm^3
• 极化性: 37.703876 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.81
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2