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

• ChemBase编号: 671550
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC2)CCO)C
• Canonical SMILES: OCCN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-19-14-18(7-9-20(10-8-18)11-12-21)13-16(17(19)22)15-5-3-2-4-6-15/h2-6,16,21H,7-14H2,1H3
• InChIKey: DKCKEXITNLYDQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0462103
• LogD (pH = 7.4): -0.38260362
• Log P: 1.061401
• 摩尔折射率: 88.112 cm^3
• 极化性: 34.32169 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: 1.88
• LOG S: -3.01
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3