(1R,9aR)-1-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 613721
• 分子式: C18H33N3O
• 平均质量: 307.47412
• 单一同位素质量: 307.26236269
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CC(N2CCCCC2)C1)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C18H33N3O/c22-18(8-6-12-21-11-5-2-7-17(18)21)15-19-13-16(14-19)20-9-3-1-4-10-20/h16-17,22H,1-15H2/t17-,18-/m1/s1
• InChIKey: LZGAYNSFRSSDDL-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.569725
• LogD (pH = 7.4): -1.6236446
• Log P: 1.5754312
• 摩尔折射率: 91.0748 cm^3
• 极化性: 36.17284 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -1.6
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 3