(1R,9aR)-1-({[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 492775
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: n1(nc(c(c1C)CC)C)CCNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H34N4O/c1-4-17-15(2)21-23(16(17)3)13-10-20-14-19(24)9-7-12-22-11-6-5-8-18(19)22/h18,20,24H,4-14H2,1-3H3/t18-,19-/m1/s1
• InChIKey: JLNNPWAWQNEPRD-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6468694
• LogD (pH = 7.4): -1.0991911
• Log P: 1.953633
• 摩尔折射率: 110.2936 cm^3
• 极化性: 38.49898 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: 2.4
• LOG S: -2.69
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6