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

• ChemBase编号: 378723
• 分子式: C18H31N3OS
• 平均质量: 337.52324
• 单一同位素质量: 337.21878363
• SMILES: n1c(scc1CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)C)C(C)C
• Canonical SMILES: CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H31N3OS/c1-14(2)17-19-15(12-23-17)11-20(3)13-18(22)8-6-10-21-9-5-4-7-16(18)21/h12,14,16,22H,4-11,13H2,1-3H3/t16-,18-/m1/s1
• InChIKey: DKAXVGOSXMTGBN-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2266415
• LogD (pH = 7.4): 0.47807536
• Log P: 2.649503
• 摩尔折射率: 96.1534 cm^3
• 极化性: 37.85492 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 2.94
• LOG S: -3.17
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5