(2R,6R)-10-methoxy-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 330266
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(C1)C(=O)CCc1cn(nc1)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)CCc1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-22-9-13(8-21-22)6-7-17(24)23-10-15-14-4-3-5-16(27-2)18(14)28-12-20(15,11-23)19(25)26/h3-5,8-9,15H,6-7,10-12H2,1-2H3,(H,25,26)/t15-,20-/m1/s1
• InChIKey: RFZIXYIVXAZMEX-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-[3-(1-methyl-1H-pyrazol-4-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)-10-methoxy-4-[3-(1-methylpyrazol-4-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*)-6-methoxy-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.691998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.93214154
• LogD (pH = 7.4): -2.4276338
• Log P: 0.7681733
• 摩尔折射率: 111.6199 cm^3
• 极化性: 38.596027 Å^3
• 极化表面积: 93.89 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: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.29
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5