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

• ChemBase编号: 570593
• 分子式: C20H24N2O6
• 平均质量: 388.41436
• 单一同位素质量: 388.1634365
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)CN1C(=O)CCCC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)CN1CCCCC1=O)C(=O)O
• InChI: InChI=1S/C20H24N2O6/c1-27-13-5-6-14-15-9-22(18(24)10-21-7-3-2-4-17(21)23)11-20(15,19(25)26)12-28-16(14)8-13/h5-6,8,15H,2-4,7,9-12H2,1H3,(H,25,26)/t15-,20-/m1/s1
• InChIKey: SEGNRXSPCXZPOO-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-[2-(2-oxopiperidin-1-yl)acetyl]-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)-11-methoxy-4-[2-(2-oxopiperidin-1-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-2-[(2-oxopiperidin-1-yl)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8046346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7289884
• LogD (pH = 7.4): -3.2915165
• Log P: -0.03126782
• 摩尔折射率: 98.5901 cm^3
• 极化性: 38.31246 Å^3
• 极化表面积: 96.38 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: 1
• Log P: 1.4
• LOG S: -3.23
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 4