8-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 684225
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C1(C(=O)N2CCC3(CC(=O)NC3)CC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C19H24N2O3/c1-24-15-4-2-14(3-5-15)19(6-7-19)17(23)21-10-8-18(9-11-21)12-16(22)20-13-18/h2-5H,6-13H2,1H3,(H,20,22)
• InChIKey: MEWFYODTVCOXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.374739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94530547
• LogD (pH = 7.4): 0.9453056
• Log P: 0.94530565
• 摩尔折射率: 90.3821 cm^3
• 极化性: 35.180492 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3