1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-hydroxyethan-1-one

• ChemBase编号: 648276
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CO)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)CO)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-2-20-13-17(16-6-4-3-5-7-16)12-19(15-20)8-10-21(11-9-19)18(23)14-22/h3-7,17,22H,2,8-15H2,1H3
• InChIKey: NNWYRPRJNXFOBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-hydroxyethan-1-one
• IUPAC传统名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-hydroxyethanone
• 别名: 2-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.116663
• LogD (pH = 7.4): -0.9121949
• Log P: 1.291844
• 摩尔折射率: 92.8133 cm^3
• 极化性: 36.088234 Å^3
• 极化表面积: 43.78 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: 2.3
• LOG S: -3.47
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3