methyl 2-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 438580
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N12[C@H]([C@H]3CN(Cc4nc(co4)C(=O)OC)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: COC(=O)c1coc(n1)CN1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C17H23N3O4/c1-23-17(22)13-10-24-15(18-13)9-19-6-11-5-12(8-19)14-3-2-4-16(21)20(14)7-11/h10-12,14H,2-9H2,1H3/t11?,12?,14-/m0/s1
• InChIKey: OKVIQBKQLNZFEM-YIZWMMSDSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[(1R,5R,11aS)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.338115
• LogD (pH = 7.4): 0.108584285
• Log P: 0.094652355
• 摩尔折射率: 85.9386 cm^3
• 极化性: 33.460815 Å^3
• 极化表面积: 75.88 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: 6
• 质子供体: 0
• Log P: -0.04
• LOG S: -2.91
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4