(1R,9aR)-1-({methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 391640
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1c([nH]c2c1cc(cc2)C)CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)C
• Canonical SMILES: CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H30N4O/c1-15-7-8-16-17(12-15)22-19(21-16)13-23(2)14-20(25)9-5-11-24-10-4-3-6-18(20)24/h7-8,12,18,25H,3-6,9-11,13-14H2,1-2H3,(H,21,22)/t18-,20-/m1/s1
• InChIKey: XVVHYEYJCRGPNK-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({methyl[(5-methyl-1H-benzimidazol-2-yl)methyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 11.750874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7304915
• LogD (pH = 7.4): 0.15470698
• Log P: 2.4154975
• 摩尔折射率: 101.1038 cm^3
• 极化性: 40.749897 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: 3.1
• LOG S: -3.33
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 4