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

• ChemBase编号: 768072
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)c2c(nccc2)SC)CC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C21H29N3O2S/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: KXULNHQAIVHBPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[2-(methylsulfanyl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[2-(methylsulfanyl)pyridine-3-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-{[2-(methylthio)pyridin-3-yl]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): 3.0271423
• LogD (pH = 7.4): 3.0274165
• Log P: 3.02742
• 摩尔折射率: 109.4724 cm^3
• 极化性: 41.9782 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: 2.58
• LOG S: -4.23
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3