5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 718180
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c12c(noc1CCN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)N
• Canonical SMILES: NC(=O)c1noc2c1CN(CC2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H26N4O2/c18-17(22)16-13-11-20(9-6-15(13)23-19-16)10-12-4-3-8-21-7-2-1-5-14(12)21/h12,14H,1-11H2,(H2,18,22)/t12-,14+/m0/s1
• InChIKey: MGJPMZXUZSGSIC-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: 5-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.857976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.244802
• LogD (pH = 7.4): -1.3807425
• Log P: 0.6859636
• 摩尔折射率: 90.0291 cm^3
• 极化性: 33.896538 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.92
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3