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

• ChemBase编号: 656598
• 分子式: C18H22N2O6
• 平均质量: 362.37708
• 单一同位素质量: 362.14778643
• SMILES: [C@@]12([C@H](CN(C(=O)N3CCOCC3)C1)c1c(OC2)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H22N2O6/c1-24-14-4-2-3-12-13-9-20(17(23)19-5-7-25-8-6-19)10-18(13,16(21)22)11-26-15(12)14/h2-4,13H,5-11H2,1H3,(H,21,22)/t13-,18-/m1/s1
• InChIKey: MWFCSZBABSYQEM-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8537421
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5762416
• LogD (pH = 7.4): -3.1628041
• Log P: 0.07407387
• 摩尔折射率: 90.9382 cm^3
• 极化性: 35.26786 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.91
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 2