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

• ChemBase编号: 748602
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1nccnc1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)CCc1cnccn1
• InChI: InChI=1S/C19H19N3O4/c23-17(6-5-13-9-20-7-8-21-13)22-10-15-14-3-1-2-4-16(14)26-12-19(15,11-22)18(24)25/h1-4,7-9,15H,5-6,10-12H2,(H,24,25)/t15-,19-/m1/s1
• InChIKey: IOWNDQUYOMLSCD-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6045122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8377144
• LogD (pH = 7.4): -3.287767
• Log P: 0.05391858
• 摩尔折射率: 91.5157 cm^3
• 极化性: 35.687794 Å^3
• 极化表面积: 92.62 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 92.62 Å^2
• 可自由旋转的化学键: 4