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

• ChemBase编号: 331804
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: [C@@]12([C@H](CN(c3c(C(=O)NC)cccn3)C1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: CNC(=O)c1cccnc1N1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O
• InChI: InChI=1S/C20H21N3O5/c1-21-18(24)13-6-4-8-22-17(13)23-9-14-12-5-3-7-15(27-2)16(12)28-11-20(14,10-23)19(25)26/h3-8,14H,9-11H2,1-2H3,(H,21,24)(H,25,26)/t14-,20-/m1/s1
• InChIKey: JRHFVHHWPHOYTH-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-methoxy-4-[3-(methylcarbamoyl)pyridin-2-yl]-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-[3-(methylcarbamoyl)pyridin-2-yl]-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-{3-[(methylamino)carbonyl]pyridin-2-yl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6066437
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5229865
• LogD (pH = 7.4): -1.9567864
• Log P: -0.07523099
• 摩尔折射率: 101.7526 cm^3
• 极化性: 38.21181 Å^3
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.11
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 4