7-cyclopentyl-2-[1-(methoxymethyl)cyclobutanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 408013
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)C2(COC)CCC2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C20H32N2O3/c1-25-15-20(8-4-9-20)17(23)21-13-11-19(14-21)10-5-12-22(18(19)24)16-6-2-3-7-16/h16H,2-15H2,1H3
• InChIKey: CSWSUGAWHIIEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-[1-(methoxymethyl)cyclobutanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-[1-(methoxymethyl)cyclobutanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-{[1-(methoxymethyl)cyclobutyl]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): 1.8664068
• LogD (pH = 7.4): 1.8664092
• Log P: 1.8664093
• 摩尔折射率: 96.3125 cm^3
• 极化性: 37.772636 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4