8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 419006
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(c3ccc(cc3)Cl)CCC1)CCC2)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C20H25ClN2O3/c1-22-14-19(26-18(22)25)8-3-12-23(13-11-19)17(24)20(9-2-10-20)15-4-6-16(21)7-5-15/h4-7H,2-3,8-14H2,1H3
• InChIKey: OFCLUDWYPVXIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0778892
• LogD (pH = 7.4): 3.0778897
• Log P: 3.0778897
• 摩尔折射率: 99.5714 cm^3
• 极化性: 38.925842 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.69
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2