(1S,7R)-4-oxo-3-[1-(propan-2-yl)piperidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 121677
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C12C(=O)N(C[C@]31O[C@H](C2C(=O)O)C=C3)C1CCN(CC1)C(C)C
• Canonical SMILES: OC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)C1CCN(CC1)C(C)C)O2
• InChI: InChI=1S/C17H24N2O4/c1-10(2)18-7-4-11(5-8-18)19-9-17-6-3-12(23-17)13(16(21)22)14(17)15(19)20/h3,6,10-14H,4-5,7-9H2,1-2H3,(H,21,22)/t12-,13?,14?,17-/m1/s1
• InChIKey: WPMPUQODTSAUIV-QROZZAMVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,7R)-4-oxo-3-[1-(propan-2-yl)piperidin-4-yl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: (1S,7R)-3-(1-isopropylpiperidin-4-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• 别名: (3aS,6R)-2-(1-isopropylpiperidin-4-yl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

登记号

• PubChem SID: 162216030
• PubChem CID: 16394726

理论计算性质

• Acid pKa: 3.7954082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7807744
• LogD (pH = 7.4): -2.7832239
• Log P: -2.7762384
• 摩尔折射率: 84.57 cm^3
• 极化性: 32.872894 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true