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

• ChemBase编号: 769979
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1ncccn1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1ncccn1)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-24-14-5-2-4-12-13-8-21(9-15-19-6-3-7-20-15)10-18(13,17(22)23)11-25-16(12)14/h2-7,13H,8-11H2,1H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: HJYCLPBIQABUMB-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6223135
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6520326
• LogD (pH = 7.4): -2.0415702
• Log P: -1.644497
• 摩尔折射率: 89.91 cm^3
• 极化性: 34.83248 Å^3
• 极化表面积: 84.78 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: 1.77
• LOG S: -5.27
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 4