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

• ChemBase编号: 569160
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(OCCO)cccc1)CC2)CC
• Canonical SMILES: OCCOc1ccccc1CN1CCC2(CC1)CCC(=O)N(C2)CC
• InChI: InChI=1S/C20H30N2O3/c1-2-22-16-20(8-7-19(22)24)9-11-21(12-10-20)15-17-5-3-4-6-18(17)25-14-13-23/h3-6,23H,2,7-16H2,1H3
• InChIKey: CATJQQKQFCDHDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6112441
• LogD (pH = 7.4): 0.12969716
• Log P: 1.3082206
• 摩尔折射率: 99.2669 cm^3
• 极化性: 38.67883 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: 1.42
• LOG S: -2.94
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6