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

• ChemBase编号: 678863
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: n1(ncc(c1)CCNC[C@]1([C@@H]2N(CCC1)CCCC2)O)c1ccccc1
• Canonical SMILES: O[C@@]1(CNCCc2cnn(c2)c2ccccc2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H30N4O/c26-21(11-6-14-24-13-5-4-9-20(21)24)17-22-12-10-18-15-23-25(16-18)19-7-2-1-3-8-19/h1-3,7-8,15-16,20,22,26H,4-6,9-14,17H2/t20-,21-/m1/s1
• InChIKey: JXTPEGPNBGMUKV-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.840174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0941534
• LogD (pH = 7.4): -0.58642715
• Log P: 2.5340834
• 摩尔折射率: 105.6471 cm^3
• 极化性: 41.66391 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: 2.64
• LOG S: -3.04
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6