1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one

• ChemBase编号: 476625
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(n[nH]c1CC(=O)N1CC2(N(CC1)C)CCN(CC2)C)c1cnccc1
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H27N7O/c1-24-8-5-19(6-9-24)14-26(11-10-25(19)2)17(27)12-16-21-18(23-22-16)15-4-3-7-20-13-15/h3-4,7,13H,5-6,8-12,14H2,1-2H3,(H,21,22,23)
• InChIKey: SSIVGBVNIMFDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethanone
• 别名: 1,9-dimethyl-4-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)acetyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 7.5782604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8077512
• LogD (pH = 7.4): -1.6118556
• Log P: -1.3484156
• 摩尔折射率: 115.9649 cm^3
• 极化性: 40.537148 Å^3
• 极化表面积: 81.25 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: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.86
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3