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

• ChemBase编号: 443315
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: [C@@]12([C@H](CN(C(=O)c3n(ncc3)CC)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCn1nccc1C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-2-21-14(7-8-19-21)16(22)20-9-13-12-5-3-4-6-15(12)25-11-18(13,10-20)17(23)24/h3-8,13H,2,9-11H2,1H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: DISSMRLYXJIUSF-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.748435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85796463
• LogD (pH = 7.4): -2.3905644
• Log P: 0.89528257
• 摩尔折射率: 101.1304 cm^3
• 极化性: 34.01929 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.12
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3