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

• ChemBase编号: 665184
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: [C@@]12([C@H](CN(c3nc(nc(c3)CCC)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCCc1cc(nc(n1)C)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H23N3O3/c1-3-6-14-9-18(22-13(2)21-14)23-10-16-15-7-4-5-8-17(15)26-12-20(16,11-23)19(24)25/h4-5,7-9,16H,3,6,10-12H2,1-2H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: HQVNAKXAAWGZPC-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(2-methyl-6-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)-4-(2-methyl-6-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*)-2-(2-methyl-6-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: 3.7460115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0501006
• LogD (pH = 7.4): 0.5104992
• Log P: 1.0652281
• 摩尔折射率: 98.5793 cm^3
• 极化性: 37.270924 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.27
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4