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

• ChemBase编号: 570134
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(C1)C(=O)CN1CCOCC1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)CN1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-25-15-4-2-3-13-14-9-21(16(22)10-20-5-7-26-8-6-20)11-19(14,18(23)24)12-27-17(13)15/h2-4,14H,5-12H2,1H3,(H,23,24)/t14-,19-/m1/s1
• InChIKey: XCFQTINZGPAFTH-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6056957
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3083622
• LogD (pH = 7.4): -3.4680943
• Log P: -2.1643114
• 摩尔折射率: 95.8971 cm^3
• 极化性: 37.4655 Å^3
• 极化表面积: 88.54 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: 7
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.02
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 4