(1R,9aR)-1-({[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 831633
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: N12[C@@H]([C@](O)(CNCC(O)(CC=C)CC=C)CCC1)CCCC2
• Canonical SMILES: C=CCC(CC=C)(CNC[C@]1(O)CCCN2[C@@H]1CCCC2)O
• InChI: InChI=1S/C18H32N2O2/c1-3-9-17(21,10-4-2)14-19-15-18(22)11-7-13-20-12-6-5-8-16(18)20/h3-4,16,19,21-22H,1-2,5-15H2/t16-,18-/m1/s1
• InChIKey: BHOKIBANGMZNGA-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[(2-allyl-2-hydroxypent-4-en-1-yl)amino]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.703116
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.94534
• LogD (pH = 7.4): -1.5887362
• Log P: 1.7683864
• 摩尔折射率: 91.6053 cm^3
• 极化性: 36.241142 Å^3
• 极化表面积: 55.73 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: 4
• 质子供体: 3
• Log P: 2.11
• LOG S: -2.24
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8