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

• ChemBase编号: 700289
• 分子式: C14H17NO4
• 平均质量: 263.28908
• 单一同位素质量: 263.11575803
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-15-6-11-10-4-3-9(18-2)5-12(10)19-8-14(11,7-15)13(16)17/h3-5,11H,6-8H2,1-2H3,(H,16,17)/t11-,14-/m1/s1
• InChIKey: DOFQITBUYGQVGX-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-methyl-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-methyl-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-methyl-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.963652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7793694
• LogD (pH = 7.4): -1.7855828
• Log P: -1.7788556
• 摩尔折射率: 69.1224 cm^3
• 极化性: 27.020464 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.6
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2