(1R,9aR)-1-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 437027
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: n1c(noc1CC(C)C)CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)CC
• Canonical SMILES: CCN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H34N4O2/c1-4-22(13-17-20-18(25-21-17)12-15(2)3)14-19(24)9-7-11-23-10-6-5-8-16(19)23/h15-16,24H,4-14H2,1-3H3/t16-,19-/m1/s1
• InChIKey: FGICTYNHCFSDCF-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({ethyl[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.829578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0282015
• LogD (pH = 7.4): 0.5673228
• Log P: 2.5368133
• 摩尔折射率: 100.9177 cm^3
• 极化性: 38.879955 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.12
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 7