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

• ChemBase编号: 655585
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C1(C(=O)N2CCC3(OC(=O)N(C3)C)CCC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C20H26N2O3/c1-15-4-6-16(7-5-15)20(9-10-20)17(23)22-12-3-8-19(11-13-22)14-21(2)18(24)25-19/h4-7H,3,8-14H2,1-2H3
• InChIKey: HVCUMLFVSDDJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[1-(4-methylphenyl)cyclopropanecarbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[1-(4-methylphenyl)cyclopropanecarbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-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): 2.5426974
• LogD (pH = 7.4): 2.5426977
• Log P: 2.5426977
• 摩尔折射率: 95.2068 cm^3
• 极化性: 36.959427 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: 2.51
• LOG S: -3.84
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2