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

• ChemBase编号: 818194
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(ccnc3)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Cc1ccncc1C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H18N2O4/c1-12-6-7-20-8-14(12)17(22)21-9-15-13-4-2-3-5-16(13)25-11-19(15,10-21)18(23)24/h2-8,15H,9-11H2,1H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: WFIPCJIMNNQCJX-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.635031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19998041
• LogD (pH = 7.4): -1.7464986
• Log P: 0.5822857
• 摩尔折射率: 90.4852 cm^3
• 极化性: 34.43525 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.96
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2