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

• ChemBase编号: 520989
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: [C@@]12([C@H](CN(C(=O)c3n(nc(c3)C)C)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)c1cc(nn1C)C)C(=O)O
• InChI: InChI=1S/C19H21N3O5/c1-11-6-15(21(2)20-11)17(23)22-8-14-13-5-4-12(26-3)7-16(13)27-10-19(14,9-22)18(24)25/h4-7,14H,8-10H2,1-3H3,(H,24,25)/t14-,19-/m1/s1
• InChIKey: QBXUJMQJMPPRCC-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-11-methoxy-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-(2,5-dimethylpyrazole-3-carbonyl)-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-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.645794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3519268
• LogD (pH = 7.4): -2.8192198
• Log P: 0.38141194
• 摩尔折射率: 107.4365 cm^3
• 极化性: 36.490406 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.41
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3