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

• ChemBase编号: 509349
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)CCc1ccccc1
• Canonical SMILES: O[C@@]1(CNCc2nncn2CCc2ccccc2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H31N5O/c27-21(11-6-13-25-12-5-4-9-19(21)25)16-22-15-20-24-23-17-26(20)14-10-18-7-2-1-3-8-18/h1-3,7-8,17,19,22,27H,4-6,9-16H2/t19-,21-/m1/s1
• InChIKey: ZOYMZIQJLNKPPB-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.838794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5200121
• LogD (pH = 7.4): -0.8337459
• Log P: 1.3906587
• 摩尔折射率: 109.2927 cm^3
• 极化性: 41.85427 Å^3
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.04
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 7