(1S,9aR)-1-{[4-(methoxymethyl)piperidin-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase编号: 647139
• 分子式: C17H32N2O
• 平均质量: 280.44878
• 单一同位素质量: 280.25146365
• SMILES: N12[C@@H]([C@H](CN3CCC(CC3)COC)CCC1)CCCC2
• Canonical SMILES: COCC1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H32N2O/c1-20-14-15-7-11-18(12-8-15)13-16-5-4-10-19-9-3-2-6-17(16)19/h15-17H,2-14H2,1H3/t16-,17+/m0/s1
• InChIKey: DYLDIQLVYVGKGL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-{[4-(methoxymethyl)piperidin-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-{[4-(methoxymethyl)piperidin-1-yl]methyl}-octahydro-1H-quinolizine
• 别名: (1S,9aR)-1-{[4-(methoxymethyl)-1-piperidinyl]methyl}octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.5087245
• LogD (pH = 7.4): -1.2566627
• Log P: 2.051053
• 摩尔折射率: 85.2641 cm^3
• 极化性: 33.612164 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.63
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4