7-methyl-2-[3-(pyridin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 586225
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCc1cccnc1
• InChI: InChI=1S/C17H23N3O2/c1-19-10-3-7-17(16(19)22)8-11-20(13-17)15(21)6-5-14-4-2-9-18-12-14/h2,4,9,12H,3,5-8,10-11,13H2,1H3
• InChIKey: SWARWIILOSKDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[3-(pyridin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[3-(pyridin-3-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[3-(3-pyridinyl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33829695
• LogD (pH = 7.4): 0.4288867
• Log P: 0.4302089
• 摩尔折射率: 84.0382 cm^3
• 极化性: 32.492054 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.53
• LOG S: -0.55
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3