(2R,6R)-10-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: 605814
• 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)c(OC)ccc3)CN(C1)C(=O)CN1C(=O)CCCC1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)CN1CCCCC1=O)C(=O)O
• InChI: InChI=1S/C20H24N2O6/c1-27-15-6-4-5-13-14-9-22(11-20(14,19(25)26)12-28-18(13)15)17(24)10-21-8-3-2-7-16(21)23/h4-6,14H,2-3,7-12H2,1H3,(H,25,26)/t14-,20-/m1/s1
• InChIKey: GZZRITYWTLQODU-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-10-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)-10-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*)-6-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: 3.8144968
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7194642
• LogD (pH = 7.4): -3.2869334
• Log P: -0.03126782
• 摩尔折射率: 98.5901 cm^3
• 极化性: 38.313927 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: 1.42
• LOG S: -3.24
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 4