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

• ChemBase编号: 778774
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1c(nccc1c1ccccc1)CCNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: O[C@@]1(CNCCc2nccc(n2)c2ccccc2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H30N4O/c27-22(12-6-16-26-15-5-4-9-20(22)26)17-23-13-11-21-24-14-10-19(25-21)18-7-2-1-3-8-18/h1-3,7-8,10,14,20,23,27H,4-6,9,11-13,15-17H2/t20-,22-/m1/s1
• InChIKey: IYHSDVNMVQFJCB-IFMALSPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.951559
• LogD (pH = 7.4): -0.21892753
• Log P: 2.6778643
• 摩尔折射率: 108.169 cm^3
• 极化性: 43.770386 Å^3
• 极化表面积: 61.28 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: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -2.97
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6