2-ethyl-8-[2-(pyrrolidin-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 675828
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2ccccc2N2CCCC2)CCC1=O
• InChI: InChI=1S/C22H31N3O2/c1-2-23-16-22(12-10-20(23)26)11-7-15-25(17-22)21(27)18-8-3-4-9-19(18)24-13-5-6-14-24/h3-4,8-9H,2,5-7,10-17H2,1H3
• InChIKey: ROOWDVMFSNXNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(pyrrolidin-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(pyrrolidin-1-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-(2-pyrrolidin-1-ylbenzoyl)-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): 2.181859
• LogD (pH = 7.4): 2.1823323
• Log P: 2.1823382
• 摩尔折射率: 108.6561 cm^3
• 极化性: 40.945488 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3