9-ethyl-1-methyl-4-[3-(pyridin-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 324600
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCc2cnccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H30N4O2/c1-3-23-12-10-20(9-8-19(23)26)16-24(14-13-22(20)2)18(25)7-6-17-5-4-11-21-15-17/h4-5,11,15H,3,6-10,12-14,16H2,1-2H3
• InChIKey: DAIKAZPINUGKTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-[3-(pyridin-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-[3-(pyridin-3-yl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[3-(3-pyridinyl)propanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1256564
• LogD (pH = 7.4): -0.31551957
• Log P: 0.19826475
• 摩尔折射率: 101.8348 cm^3
• 极化性: 39.538715 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -1.57
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4