(1R,9aR)-1-[({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 671812
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: C1(CC1)(Cn1cncc1)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CNCC1(CC1)Cn1ccnc1
• InChI: InChI=1S/C18H30N4O/c23-18(5-3-10-22-9-2-1-4-16(18)22)13-20-12-17(6-7-17)14-21-11-8-19-15-21/h8,11,15-16,20,23H,1-7,9-10,12-14H2/t16-,18-/m1/s1
• InChIKey: FJANZMZIUDXNEF-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.841196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.3524833
• LogD (pH = 7.4): -2.598159
• Log P: 0.9099664
• 摩尔折射率: 91.6808 cm^3
• 极化性: 36.1712 Å^3
• 极化表面积: 53.32 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -1.77
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6