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

• ChemBase编号: 712058
• 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(C1)C(=O)CCn1nccc1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCn1cccn1
• InChI: InChI=1S/C18H19N3O4/c22-16(6-9-21-8-3-7-19-21)20-10-14-13-4-1-2-5-15(13)25-12-18(14,11-20)17(23)24/h1-5,7-8,14H,6,9-12H2,(H,23,24)/t14-,18-/m1/s1
• InChIKey: BVCYVHMCWAWUPE-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7707083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.066201
• LogD (pH = 7.4): -2.60488
• Log P: 0.5619972
• 摩尔折射率: 100.0321 cm^3
• 极化性: 34.29772 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.2
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4