(2R,6R)-4-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 794910
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cnc(nc1)NC(C)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C20H22N4O4/c1-12(2)23-19-21-7-13(8-22-19)17(25)24-9-15-14-5-3-4-6-16(14)28-11-20(15,10-24)18(26)27/h3-8,12,15H,9-11H2,1-2H3,(H,26,27)(H,21,22,23)/t15-,20-/m1/s1
• InChIKey: HVVYWAPUPVHIAT-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.375406
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9389361
• LogD (pH = 7.4): -2.2218819
• Log P: 1.0021602
• 摩尔折射率: 103.5724 cm^3
• 极化性: 38.475357 Å^3
• 极化表面积: 104.65 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: 6
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.93
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 4