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

• ChemBase编号: 669199
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1nc(n[nH]1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1[nH]nc(n1)C)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-10-18-15(20-19-10)7-21-6-13-12-4-3-11(24-2)5-14(12)25-9-17(13,8-21)16(22)23/h3-5,13H,6-9H2,1-2H3,(H,22,23)(H,18,19,20)/t13-,17-/m1/s1
• InChIKey: BGNILGCTRCHGAY-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7074533
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.878317
• LogD (pH = 7.4): -2.1296492
• Log P: -1.8762051
• 摩尔折射率: 90.5479 cm^3
• 极化性: 34.343792 Å^3
• 极化表面积: 100.57 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: 7
• 质子供体: 2
• Log P: 1.32
• LOG S: -4.91
• 极化表面积: 100.57 Å^2
• 可自由旋转的化学键: 4