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

• ChemBase编号: 546327
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C1(C(=O)N2CC3(C(=O)NCCC3)CC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C19H24N2O2/c1-14-3-5-15(6-4-14)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: FECICUWETRFASU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.467022
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1283324
• LogD (pH = 7.4): 2.1283326
• Log P: 2.1283326
• 摩尔折射率: 89.0119 cm^3
• 极化性: 34.41838 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.18
• LOG S: -2.49
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2