(2R,6R)-4-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 723100
• 分子式: C18H17N3O6
• 平均质量: 371.34408
• 单一同位素质量: 371.11173528
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(=O)[nH]c(=O)n(c3)C)C1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cn(C)c(=O)[nH]c1=O)cccc3
• InChI: InChI=1S/C18H17N3O6/c1-20-6-11(14(22)19-17(20)26)15(23)21-7-12-10-4-2-3-5-13(10)27-9-18(12,8-21)16(24)25/h2-6,12H,7-9H2,1H3,(H,24,25)(H,19,22,26)/t12-,18-/m1/s1
• InChIKey: ORGRIKZOPAOZRO-KZULUSFZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-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-(1-methyl-2,4-dioxo-3H-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-[(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-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: 3.8041034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1829681
• LogD (pH = 7.4): -3.7563267
• Log P: -0.48458713
• 摩尔折射率: 91.227 cm^3
• 极化性: 34.982853 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.95
• 极化表面积: 121.7 Å^2
• 可自由旋转的化学键: 2