2-cyclopropyl-9-[2-(2-ethylphenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 644534
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1c(CC)cccc1)C1CC1
• Canonical SMILES: CCc1ccccc1OCCN1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C22H32N2O2/c1-2-18-5-3-4-6-20(18)26-16-15-23-13-11-22(12-14-23)10-9-21(25)24(17-22)19-7-8-19/h3-6,19H,2,7-17H2,1H3
• InChIKey: HTCNURSDOHFODW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.05039309
• LogD (pH = 7.4): 1.723158
• Log P: 3.142317
• 摩尔折射率: 104.5558 cm^3
• 极化性: 40.945705 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.96
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6