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

• ChemBase编号: 780168
• 分子式: C15H17NO5
• 平均质量: 291.29918
• 单一同位素质量: 291.11067265
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(C1)C(=O)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C(=O)C)C(=O)O
• InChI: InChI=1S/C15H17NO5/c1-9(17)16-6-11-10-4-3-5-12(20-2)13(10)21-8-15(11,7-16)14(18)19/h3-5,11H,6-8H2,1-2H3,(H,18,19)/t11-,15-/m1/s1
• InChIKey: WAOCQDMNBVEVPP-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-acetyl-10-methoxy-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)-4-acetyl-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-acetyl-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8025753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5209433
• LogD (pH = 7.4): -3.0824316
• Log P: 0.17876773
• 摩尔折射率: 73.3936 cm^3
• 极化性: 28.599173 Å^3
• 极化表面积: 76.07 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: 1.33
• LOG S: -2.46
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 2