(1R,9aR)-1-{3-[2-(methylsulfanyl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}-octahydro-1H-quinolizine

• ChemBase编号: 607812
• 分子式: C19H27N5S
• 平均质量: 357.51618
• 单一同位素质量: 357.19871689
• SMILES: c1(n(nc(n1)CCSC)c1ncccc1)[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: CSCCc1nn(c(n1)[C@@H]1CCCN2[C@@H]1CCCC2)c1ccccn1
• InChI: InChI=1S/C19H27N5S/c1-25-14-10-17-21-19(24(22-17)18-9-2-4-11-20-18)15-7-6-13-23-12-5-3-8-16(15)23/h2,4,9,11,15-16H,3,5-8,10,12-14H2,1H3/t15-,16-/m1/s1
• InChIKey: VJAKUDVHKOBPLX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{3-[2-(methylsulfanyl)ethyl]-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl}-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-{5-[2-(methylsulfanyl)ethyl]-2-(pyridin-2-yl)-1,2,4-triazol-3-yl}-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-{3-[2-(methylthio)ethyl]-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75957066
• LogD (pH = 7.4): 2.503605
• Log P: 3.8354554
• 摩尔折射率: 105.2812 cm^3
• 极化性: 40.0245 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.39
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5