(2R,6R)-10-methoxy-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 516323
• 分子式: C21H19N3O5
• 平均质量: 393.39266
• 单一同位素质量: 393.13247072
• SMILES: [C@@]12([C@H](CN(C(=O)c3c4n(nc3)cccc4)C1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)c1cnn2c1cccc2)C(=O)O
• InChI: InChI=1S/C21H19N3O5/c1-28-17-7-4-5-13-15-10-23(11-21(15,20(26)27)12-29-18(13)17)19(25)14-9-22-24-8-3-2-6-16(14)24/h2-9,15H,10-12H2,1H3,(H,26,27)/t15-,21-/m1/s1
• InChIKey: PGGUQCYBHFPSTK-QVKFZJNVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-{pyrazolo[1,5-a]pyridine-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-{pyrazolo[1,5-a]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*)-6-methoxy-2-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5551245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37733057
• LogD (pH = 7.4): -1.7958301
• Log P: 1.5628793
• 摩尔折射率: 113.984 cm^3
• 极化性: 39.727352 Å^3
• 极化表面积: 93.37 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: 1.5
• LOG S: -3.35
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 3