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

• ChemBase编号: 418358
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(c2nc(nc(c2)C)CCC)C1)C(=O)O
• Canonical SMILES: CCCc1nc(cc(n1)C)N1C[C@H]2[C@@](C1)(COc1c2cccc1OC)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-4-6-17-22-13(2)9-18(23-17)24-10-15-14-7-5-8-16(27-3)19(14)28-12-21(15,11-24)20(25)26/h5,7-9,15H,4,6,10-12H2,1-3H3,(H,25,26)/t15-,21-/m1/s1
• InChIKey: BKQQGQSNKNLVAL-QVKFZJNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6454167
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8537583
• LogD (pH = 7.4): 0.31094608
• Log P: 0.8699384
• 摩尔折射率: 105.0425 cm^3
• 极化性: 39.807392 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.33
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5