2-(3-methoxypropyl)-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 662027
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1cnccc1)CC2)CCCOC
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)CCc2cccnc2)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-27-15-3-12-24-17-21(8-7-20(24)26)9-13-23(14-10-21)19(25)6-5-18-4-2-11-22-16-18/h2,4,11,16H,3,5-10,12-15,17H2,1H3
• InChIKey: IBGNUNDUVMVPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-9-[3-(pyridin-3-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-methoxypropyl)-9-(3-pyridin-3-ylpropanoyl)-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): 0.2839154
• LogD (pH = 7.4): 0.37450522
• Log P: 0.37582743
• 摩尔折射率: 104.4963 cm^3
• 极化性: 40.552467 Å^3
• 极化表面积: 62.74 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: 0.88
• LOG S: -1.38
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7