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

• ChemBase编号: 721283
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2c(nccc2)OC)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-18-17(9-5-12-22-18)19(25)23-14-11-21(15-23)10-6-13-24(20(21)26)16-7-3-2-4-8-16/h5,9,12,16H,2-4,6-8,10-11,13-15H2,1H3
• InChIKey: JULZKYUEIUXJSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2414658
• LogD (pH = 7.4): 2.241531
• Log P: 2.2415316
• 摩尔折射率: 103.1767 cm^3
• 极化性: 39.608727 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.92
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3