2-ethyl-9-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 576646
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC2)C)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C18H26N2O/c1-3-20-14-18(9-11-19(2)12-10-18)13-16(17(20)21)15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3
• InChIKey: WZPWQVABBPHHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0861405
• LogD (pH = 7.4): 0.5131878
• Log P: 2.108311
• 摩尔折射率: 86.5683 cm^3
• 极化性: 33.71719 Å^3
• 极化表面积: 23.55 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: 2.67
• LOG S: -3.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2