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

• ChemBase编号: 850125
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)CCc1nc([nH]n1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)CCc1n[nH]c(n1)C)C(=O)O
• InChI: InChI=1S/C19H22N4O5/c1-11-20-16(22-21-11)5-6-17(24)23-8-14-13-4-3-12(27-2)7-15(13)28-10-19(14,9-23)18(25)26/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,25,26)(H,20,21,22)/t14-,19-/m1/s1
• InChIKey: MWXVNXMOBZHYKQ-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5925493
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3922075
• LogD (pH = 7.4): -2.816715
• Log P: 0.29114443
• 摩尔折射率: 99.6278 cm^3
• 极化性: 37.757336 Å^3
• 极化表面积: 117.64 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: 2
• Log P: 0.92
• LOG S: -2.8
• 极化表面积: 117.64 Å^2
• 可自由旋转的化学键: 5