2-ethyl-9-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 349103
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(CCC(O)(C)C)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2ccc(cc2)CCC(O)(C)C)CCC1=O
• InChI: InChI=1S/C23H36N2O2/c1-4-25-18-23(12-10-21(25)26)13-15-24(16-14-23)17-20-7-5-19(6-8-20)9-11-22(2,3)27/h5-8,27H,4,9-18H2,1-3H3
• InChIKey: MOFCQNLJTPKNGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43240926
• LogD (pH = 7.4): 1.1074988
• Log P: 2.8190258
• 摩尔折射率: 111.7403 cm^3
• 极化性: 43.459564 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6