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

• ChemBase编号: 828757
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1cc(c(cc1)C)C)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)CCOc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C22H34N2O3/c1-18-4-5-20(16-19(18)2)27-15-12-23-10-8-22(9-11-23)7-6-21(25)24(17-22)13-14-26-3/h4-5,16H,6-15,17H2,1-3H3
• InChIKey: OIFMSNRFVXEGAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4361557
• LogD (pH = 7.4): 1.2100015
• Log P: 2.6986296
• 摩尔折射率: 108.8283 cm^3
• 极化性: 42.28442 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.27
• LOG S: -4.72
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7