(2R,6R)-11-methoxy-4-(pyrimidin-5-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 563415
• 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)cc(cc3)OC)CN(C2)Cc1cncnc1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1cncnc1)C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-24-13-2-3-14-15-8-21(7-12-5-19-11-20-6-12)9-18(15,17(22)23)10-25-16(14)4-13/h2-6,11,15H,7-10H2,1H3,(H,22,23)/t15-,18-/m1/s1
• InChIKey: VMADAKGDLHYOPH-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-(pyrimidin-5-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)-11-methoxy-4-(pyrimidin-5-ylmethyl)-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-(pyrimidin-5-ylmethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.593541
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9777851
• LogD (pH = 7.4): -1.9997239
• Log P: -1.9781183
• 摩尔折射率: 90.3993 cm^3
• 极化性: 34.829388 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: 0.6
• LOG S: -4.27
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 4