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

• ChemBase编号: 505583
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC2)CCOCCO)CC
• Canonical SMILES: OCCOCCN1CCC2(CC1)CN(CC)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H32N2O3/c1-2-23-17-21(8-10-22(11-9-21)12-14-26-15-13-24)16-19(20(23)25)18-6-4-3-5-7-18/h3-7,19,24H,2,8-17H2,1H3
• InChIKey: FYBJMSFHFSHVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[2-(2-hydroxyethoxy)ethyl]-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): -1.706583
• LogD (pH = 7.4): -0.026103832
• Log P: 1.3712335
• 摩尔折射率: 103.9041 cm^3
• 极化性: 40.53782 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7