8-[2-(2-hydroxyethoxy)ethyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 694100
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCC2(C1)CN(CCC2)CCOCCO)CCc1ccccc1
• Canonical SMILES: OCCOCCN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c24-14-16-26-15-13-22-11-4-9-21(17-22)10-7-20(25)23(18-21)12-8-19-5-2-1-3-6-19/h1-3,5-6,24H,4,7-18H2
• InChIKey: OHALQMYBRRSKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-hydroxyethoxy)ethyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(2-hydroxyethoxy)ethyl]-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(2-hydroxyethoxy)ethyl]-2-(2-phenylethyl)-2,8-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): -1.5192014
• LogD (pH = 7.4): 0.1859235
• Log P: 1.506677
• 摩尔折射率: 103.6996 cm^3
• 极化性: 40.539394 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8