(1R,9aR)-1-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 438052
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: n1oc(cc1CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC[C@]1(O)CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C18H31N3O2/c1-14(2)10-16-11-15(20-23-16)12-19-13-18(22)7-5-9-21-8-4-3-6-17(18)21/h11,14,17,19,22H,3-10,12-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: XMGMTCUVPOKNGC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-[({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)methyl]-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({[(5-isobutylisoxazol-3-yl)methyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.838801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0395508
• LogD (pH = 7.4): -0.118045405
• Log P: 2.0592923
• 摩尔折射率: 92.2735 cm^3
• 极化性: 36.067177 Å^3
• 极化表面积: 61.53 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: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.53
• 极化表面积: 61.53 Å^2
• 可自由旋转的化学键: 6