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

• ChemBase编号: 717926
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1nonc1C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1nonc1C)C(=O)O
• InChI: InChI=1S/C17H19N3O5/c1-10-14(19-25-18-10)7-20-6-13-12-4-3-11(23-2)5-15(12)24-9-17(13,8-20)16(21)22/h3-5,13H,6-9H2,1-2H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: GKAPYDJYXIUTBT-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1141777
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2401226
• LogD (pH = 7.4): -2.3365605
• Log P: -2.2422621
• 摩尔折射率: 88.1749 cm^3
• 极化性: 33.57066 Å^3
• 极化表面积: 97.92 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: 1.14
• LOG S: -4.76
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 4