(2R,6R)-4-{[2-(propylamino)pyrimidin-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 372618
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cnc(nc1)NCCC)C(=O)O
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H24N4O3/c1-2-7-21-19-22-8-14(9-23-19)10-24-11-16-15-5-3-4-6-17(15)27-13-20(16,12-24)18(25)26/h3-6,8-9,16H,2,7,10-13H2,1H3,(H,25,26)(H,21,22,23)/t16-,20-/m1/s1
• InChIKey: WBFUESLREUKFOT-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[2-(propylamino)pyrimidin-5-yl]methyl}-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-(propylamino)pyrimidin-5-yl]methyl}-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-(propylamino)pyrimidin-5-yl]methyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7074394
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.78945464
• LogD (pH = 7.4): -0.8039973
• Log P: -0.78947943
• 摩尔折射率: 103.3485 cm^3
• 极化性: 38.952847 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.42
• LOG S: -6.02
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6