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

• ChemBase编号: 758949
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC2)CCOCCO)C
• Canonical SMILES: OCCOCCN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-21-16-20(7-9-22(10-8-20)11-13-25-14-12-23)15-18(19(21)24)17-5-3-2-4-6-17/h2-6,18,23H,7-16H2,1H3
• InChIKey: UENJIJMCKZIIJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.063391
• LogD (pH = 7.4): -0.38291198
• Log P: 1.0144255
• 摩尔折射率: 99.1555 cm^3
• 极化性: 38.696293 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6