8-[1-(4-methylphenyl)cyclopropanecarbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 644264
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: C1(C(=O)N2CCC3(OCCC3)CC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C19H25NO2/c1-15-3-5-16(6-4-15)19(8-9-19)17(21)20-12-10-18(11-13-20)7-2-14-22-18/h3-6H,2,7-14H2,1H3
• InChIKey: FZDJCDMQLLUDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-methylphenyl)cyclopropanecarbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[1-(4-methylphenyl)cyclopropanecarbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.690852
• LogD (pH = 7.4): 2.690852
• Log P: 2.690852
• 摩尔折射率: 87.2018 cm^3
• 极化性: 33.902447 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.77
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2