(1R,9aR)-1-{[cyclopropyl(3-phenylprop-2-yn-1-yl)amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 750989
• 分子式: C22H30N2O
• 平均质量: 338.4864
• 单一同位素质量: 338.23581359
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(C1CC1)CC#Cc1ccccc1)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CN(C1CC1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H30N2O/c25-22(14-7-17-23-15-5-4-11-21(22)23)18-24(20-12-13-20)16-6-10-19-8-2-1-3-9-19/h1-3,8-9,20-21,25H,4-5,7,11-18H2/t21-,22-/m1/s1
• InChIKey: WQWJUGQLWRRFTH-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[cyclopropyl(3-phenylprop-2-yn-1-yl)amino]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[cyclopropyl(3-phenylprop-2-yn-1-yl)amino]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[cyclopropyl(3-phenylprop-2-yn-1-yl)amino]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.82815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90172344
• LogD (pH = 7.4): 1.4049191
• Log P: 3.4820602
• 摩尔折射率: 100.6682 cm^3
• 极化性: 40.202297 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.55
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6