(2R,6R)-10-methoxy-4-(6-methylpyridine-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 419505
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cnc(cc1)C)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)c1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C20H20N2O5/c1-12-6-7-13(8-21-12)18(23)22-9-15-14-4-3-5-16(26-2)17(14)27-11-20(15,10-22)19(24)25/h3-8,15H,9-11H2,1-2H3,(H,24,25)/t15-,20-/m1/s1
• InChIKey: KNVRXVHOGGACDY-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-(6-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)-10-methoxy-4-(6-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*)-6-methoxy-2-[(6-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: 3.4146514
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0419449
• LogD (pH = 7.4): -2.4191396
• Log P: -0.114790946
• 摩尔折射率: 96.4987 cm^3
• 极化性: 36.979336 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 3