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

• ChemBase编号: 456570
• 分子式: C21H22N2O5
• 平均质量: 382.40978
• 单一同位素质量: 382.15287181
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(C1)C(=O)CCc1cnccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)CCc1cccnc1)C(=O)O
• InChI: InChI=1S/C21H22N2O5/c1-27-17-6-2-5-15-16-11-23(12-21(16,20(25)26)13-28-19(15)17)18(24)8-7-14-4-3-9-22-10-14/h2-6,9-10,16H,7-8,11-13H2,1H3,(H,25,26)/t16-,21-/m1/s1
• InChIKey: PSCPYQPTHBSDRY-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6900024
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34377936
• LogD (pH = 7.4): -1.910381
• Log P: 0.25465107
• 摩尔折射率: 100.5596 cm^3
• 极化性: 39.093246 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.45
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 5