2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 693774
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C1(C(=O)N2CC3(C(=O)NCCC3)CC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C19H24N2O3/c1-24-15-5-3-14(4-6-15)19(8-9-19)17(23)21-12-10-18(13-21)7-2-11-20-16(18)22/h3-6H,2,7-13H2,1H3,(H,20,22)
• InChIKey: PICZGCLDDRZEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.296147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4572399
• LogD (pH = 7.4): 1.45724
• Log P: 1.45724
• 摩尔折射率: 90.4339 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: 0.64
• LOG S: -2.14
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3