9-ethyl-1-methyl-4-[2-(pyridin-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 319533
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)Cc2cnccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H28N4O2/c1-3-22-10-8-19(7-6-17(22)24)15-23(12-11-21(19)2)18(25)13-16-5-4-9-20-14-16/h4-5,9,14H,3,6-8,10-13,15H2,1-2H3
• InChIKey: ZSSFRECRYJRDGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-[2-(pyridin-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-[2-(pyridin-3-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(pyridin-3-ylacetyl)-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): -2.5372005
• LogD (pH = 7.4): -0.7500414
• Log P: -0.24630393
• 摩尔折射率: 97.2338 cm^3
• 极化性: 37.697594 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.03
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3