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

• ChemBase编号: 379050
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(Cc1nc(c[nH]1)C)C)O
• Canonical SMILES: CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C16H28N4O/c1-13-10-17-15(18-13)11-19(2)12-16(21)7-5-9-20-8-4-3-6-14(16)20/h10,14,21H,3-9,11-12H2,1-2H3,(H,17,18)/t14-,16-/m1/s1
• InChIKey: BOEAQNAHCTVZMB-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.610286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.475791
• LogD (pH = 7.4): -1.6336677
• Log P: 0.62871814
• 摩尔折射率: 84.6984 cm^3
• 极化性: 33.21895 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -1.41
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4