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

• ChemBase编号: 594638
• 分子式: C18H16N2O5
• 平均质量: 340.33004
• 单一同位素质量: 340.10592162
• SMILES: [C@@]12([C@H](CN(C(=O)c3ncccc3O)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: Oc1cccnc1C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C18H16N2O5/c21-13-5-3-7-19-15(13)16(22)20-8-12-11-4-1-2-6-14(11)25-10-18(12,9-20)17(23)24/h1-7,12,21H,8-10H2,(H,23,24)/t12-,18-/m1/s1
• InChIKey: WTGCBHCGXDCBFE-KZULUSFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.491337
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30843586
• LogD (pH = 7.4): -1.9124523
• Log P: 1.5632056
• 摩尔折射率: 87.0529 cm^3
• 极化性: 33.330124 Å^3
• 极化表面积: 99.96 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: 6
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.38
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 2