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

• ChemBase编号: 681661
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: c1(c(n(nc1C)C)C)CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)C(C)C
• Canonical SMILES: CC(N(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H36N4O/c1-15(2)24(13-18-16(3)21-22(5)17(18)4)14-20(25)10-8-12-23-11-7-6-9-19(20)23/h15,19,25H,6-14H2,1-5H3/t19-,20-/m1/s1
• InChIKey: AZJWFHBNLKOVDW-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({isopropyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.829437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.113646
• LogD (pH = 7.4): -0.38356835
• Log P: 2.074826
• 摩尔折射率: 115.6371 cm^3
• 极化性: 40.41721 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: 2.56
• LOG S: -2.92
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5