2-cyclopropyl-8-[2-(2-ethylphenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 390727
• 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)CN(CCOc1c(CC)cccc1)CCC2)C1CC1
• Canonical SMILES: CCc1ccccc1OCCN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C22H32N2O2/c1-2-18-6-3-4-7-20(18)26-15-14-23-13-5-11-22(16-23)12-10-21(25)24(17-22)19-8-9-19/h3-4,6-7,19H,2,5,8-17H2,1H3
• InChIKey: IEMFCFKNPZZFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(2-ethylphenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(2-ethylphenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[2-(2-ethylphenoxy)ethyl]-2,8-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): 0.30888587
• LogD (pH = 7.4): 2.028287
• Log P: 3.2982244
• 摩尔折射率: 104.4018 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: 3.82
• LOG S: -5.06
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6