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

• ChemBase编号: 491059
• 分子式: C18H19N3O6
• 平均质量: 373.35996
• 单一同位素质量: 373.12738534
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)Cc1nonc1C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)Cc1nonc1C)C(=O)O
• InChI: InChI=1S/C18H19N3O6/c1-10-14(20-27-19-10)6-16(22)21-7-13-12-4-3-11(25-2)5-15(12)26-9-18(13,8-21)17(23)24/h3-5,13H,6-9H2,1-2H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: VGMZUOUMECJKHC-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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)-11-methoxy-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-2-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9893782
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4005095
• LogD (pH = 7.4): -3.0459578
• Log P: 0.11917332
• 摩尔折射率: 92.7056 cm^3
• 极化性: 35.168427 Å^3
• 极化表面积: 114.99 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: 8
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.79
• 极化表面积: 114.99 Å^2
• 可自由旋转的化学键: 4