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

• ChemBase编号: 642054
• 分子式: C19H19N3O6
• 平均质量: 385.37066
• 单一同位素质量: 385.12738534
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cn1c(=O)[nH]c(=O)c(c1)C)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H19N3O6/c1-11-6-21(18(27)20-16(11)24)8-15(23)22-7-13-12-4-2-3-5-14(12)28-10-19(13,9-22)17(25)26/h2-6,13H,7-10H2,1H3,(H,25,26)(H,20,24,27)/t13-,19-/m1/s1
• InChIKey: XPFQVKPLMWFNEP-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-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-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-2-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.822094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.879169
• LogD (pH = 7.4): -3.4514666
• Log P: -0.19829643
• 摩尔折射率: 95.5944 cm^3
• 极化性: 36.805927 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.86
• 极化表面积: 121.7 Å^2
• 可自由旋转的化学键: 3