(1R,9aR)-1-[({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 531048
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(nc(cs1)CCNC[C@]1([C@@H]2N(CCC1)CCCC2)O)c1cnccc1
• Canonical SMILES: O[C@@]1(CNCCc2csc(n2)c2cccnc2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H28N4OS/c25-20(8-4-12-24-11-2-1-6-18(20)24)15-22-10-7-17-14-26-19(23-17)16-5-3-9-21-13-16/h3,5,9,13-14,18,22,25H,1-2,4,6-8,10-12,15H2/t18-,20-/m1/s1
• InChIKey: CUAUKSBTMIYUEE-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-[({2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}amino)methyl]-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.839907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.610107
• LogD (pH = 7.4): -1.0014354
• Log P: 1.9439788
• 摩尔折射率: 114.8607 cm^3
• 极化性: 41.714813 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.49
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6