4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)hepta-1,6-dien-4-ol

• ChemBase编号: 531893
• 分子式: C18H32N2O
• 平均质量: 292.45948
• 单一同位素质量: 292.25146365
• SMILES: N12[C@@H]([C@H](CNCC(O)(CC=C)CC=C)CCC1)CCCC2
• Canonical SMILES: C=CCC(CC=C)(CNC[C@@H]1CCCN2[C@@H]1CCCC2)O
• InChI: InChI=1S/C18H32N2O/c1-3-10-18(21,11-4-2)15-19-14-16-8-7-13-20-12-6-5-9-17(16)20/h3-4,16-17,19,21H,1-2,5-15H2/t16-,17+/m0/s1
• InChIKey: CFPCVYYMBQNEIU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)hepta-1,6-dien-4-ol
• IUPAC传统名: 4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)hepta-1,6-dien-4-ol
• 别名: 4-({[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}methyl)hepta-1,6-dien-4-ol

理论计算性质

JChem

• Acid pKa: 14.291309
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0496287
• LogD (pH = 7.4): -0.98800784
• Log P: 2.5794742
• 摩尔折射率: 90.3634 cm^3
• 极化性: 35.646816 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.28
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 8