8-[2-(3,4-dimethylphenoxy)ethyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 399659
• 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(CCOc1cc(c(cc1)C)C)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)CCOc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C21H32N2O3/c1-17-4-5-19(14-18(17)2)26-13-11-22-9-3-7-21(15-22)8-6-20(25)23(16-21)10-12-24/h4-5,14,24H,3,6-13,15-16H2,1-2H3
• InChIKey: TYUDDZYEHOPMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,4-dimethylphenoxy)ethyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(3,4-dimethylphenoxy)ethyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(3,4-dimethylphenoxy)ethyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8523919
• LogD (pH = 7.4): 0.83529484
• Log P: 2.2114108
• 摩尔折射率: 103.9231 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: 2.76
• LOG S: -4.18
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6