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

• ChemBase编号: 681813
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cnc(nc1)NCC)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H20N4O4/c1-2-20-18-21-7-12(8-22-18)16(24)23-9-14-13-5-3-4-6-15(13)27-11-19(14,10-23)17(25)26/h3-8,14H,2,9-11H2,1H3,(H,25,26)(H,20,21,22)/t14-,19-/m1/s1
• InChIKey: FLRMQIIYPMYBLP-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(ethylamino)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-(ethylamino)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-(ethylamino)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: 3.3774004
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3550532
• LogD (pH = 7.4): -2.638342
• Log P: 0.5834909
• 摩尔折射率: 99.1536 cm^3
• 极化性: 36.644558 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: 0.75
• LOG S: -2.53
• 极化表面积: 104.65 Å^2
• 可自由旋转的化学键: 4