2-ethyl-9-[1-(4-methylphenyl)cyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 765466
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C2(CC2)c2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C22H30N2O2/c1-3-23-16-21(9-8-19(23)25)12-14-24(15-13-21)20(26)22(10-11-22)18-6-4-17(2)5-7-18/h4-7H,3,8-16H2,1-2H3
• InChIKey: HJECXSSUBJIDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[1-(4-methylphenyl)cyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[1-(4-methylphenyl)cyclopropanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化性: 39.94319 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6414506
• LogD (pH = 7.4): 2.641451
• Log P: 2.641451
• 摩尔折射率: 103.2064 cm^3

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.26