3-methyl-7-[1-(4-methylphenyl)cyclopropanecarbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 734909
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C1(C(=O)N2CC3(OC(=O)N(C3)C)CCC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H24N2O3/c1-14-4-6-15(7-5-14)19(9-10-19)16(22)21-11-3-8-18(13-21)12-20(2)17(23)24-18/h4-7H,3,8-13H2,1-2H3
• InChIKey: XIECDIRGSACLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[1-(4-methylphenyl)cyclopropanecarbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[1-(4-methylphenyl)cyclopropanecarbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4827378
• LogD (pH = 7.4): 2.482738
• Log P: 2.482738
• 摩尔折射率: 90.3414 cm^3
• 极化性: 35.12112 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: 2.25
• LOG S: -3.52
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2