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

• ChemBase编号: 643518
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1n(cnn1)C(C)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1nncn1C(C)C)C(=O)O
• InChI: InChI=1S/C19H24N4O4/c1-12(2)23-11-20-21-17(23)8-22-7-15-14-5-4-13(26-3)6-16(14)27-10-19(15,9-22)18(24)25/h4-6,11-12,15H,7-10H2,1-3H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: UACQVPOJPNBHJX-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-{[4-(propan-2-yl)-4H-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
• IUPAC传统名: (2R,6R)-4-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-11-methoxy-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-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9045665
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0521107
• LogD (pH = 7.4): -2.1889164
• Log P: -2.0525837
• 摩尔折射率: 100.2971 cm^3
• 极化性: 38.0138 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.75
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 5