(2R,6R)-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 849904
• 分子式: C16H15N3O5
• 平均质量: 329.3074
• 单一同位素质量: 329.1011706
• SMILES: [C@@]12([C@H](CN(C(=O)c3nonc3C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Cc1nonc1C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C16H15N3O5/c1-9-13(18-24-17-9)14(20)19-6-11-10-4-2-3-5-12(10)23-8-16(11,7-19)15(21)22/h2-5,11H,6-8H2,1H3,(H,21,22)/t11-,16-/m1/s1
• InChIKey: BWBSINYIJLUIPY-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC传统名: (2R,6R)-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9411864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2693441
• LogD (pH = 7.4): -2.895147
• Log P: 0.2966792
• 摩尔折射率: 82.191 cm^3
• 极化性: 30.602154 Å^3
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.18
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 2