(2R,6R)-4-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 836015
• 分子式: C18H15ClN2O5
• 平均质量: 374.7751
• 单一同位素质量: 374.06694927
• SMILES: [C@@]12([C@H](CN(C(=O)c3cc(c(=O)[nH]c3)Cl)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl)cccc3
• InChI: InChI=1S/C18H15ClN2O5/c19-13-5-10(6-20-15(13)22)16(23)21-7-12-11-3-1-2-4-14(11)26-9-18(12,8-21)17(24)25/h1-6,12H,7-9H2,(H,20,22)(H,24,25)/t12-,18-/m1/s1
• InChIKey: YBFIQDGJXYXMOT-KZULUSFZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(5-chloro-6-oxo-1,6-dihydropyridine-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-(5-chloro-6-oxo-1H-pyridine-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-[(5-chloro-6-oxo-1,6-dihydropyridin-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: 3.9441047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8908283
• LogD (pH = 7.4): -2.5232615
• Log P: 0.6724861
• 摩尔折射率: 93.1225 cm^3
• 极化性: 35.344196 Å^3
• 极化表面积: 95.94 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: 2
• Log P: 0.5
• LOG S: -2.36
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 2