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

• ChemBase编号: 725391
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(n(ccn1)C)CN(C1CC1)C[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: Cn1ccnc1CN(C1CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H30N4O/c1-20-12-9-19-17(20)13-22(15-6-7-15)14-18(23)8-4-11-21-10-3-2-5-16(18)21/h9,12,15-16,23H,2-8,10-11,13-14H2,1H3/t16-,18-/m1/s1
• InChIKey: ATTJWMVHAAICSX-SJLPKXTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.829069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8323596
• LogD (pH = 7.4): -0.87493527
• Log P: 1.1865885
• 摩尔折射率: 92.2148 cm^3
• 极化性: 36.168888 Å^3
• 极化表面积: 44.53 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: 1.37
• LOG S: -1.69
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5