9-[2-(3,4-dimethylphenoxy)ethyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 639476
• 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)CCN(CC2)CCOc1cc(c(cc1)C)C)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)CCOc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C21H32N2O3/c1-17-3-4-19(15-18(17)2)26-14-12-22-9-7-21(8-10-22)6-5-20(25)23(16-21)11-13-24/h3-4,15,24H,5-14,16H2,1-2H3
• InChIKey: GWVYXDTZWNYUCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0792822
• LogD (pH = 7.4): 0.566875
• Log P: 2.0555031
• 摩尔折射率: 104.0771 cm^3
• 极化性: 40.37003 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: 2.63
• LOG S: -4.07
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6