(2R,6R)-4-[2-(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: 779300
• 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(C1)C(=O)Cn1c(=O)[nH]c(=O)cc1)c1c(OC2)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H17N3O6/c22-14-5-6-20(17(26)19-14)8-15(23)21-7-12-11-3-1-2-4-13(11)27-10-18(12,9-21)16(24)25/h1-6,12H,7-10H2,(H,24,25)(H,19,22,26)/t12-,18-/m1/s1
• InChIKey: BFSMHNNMQCTRLJ-KZULUSFZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-[2-(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-(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-[(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: 3.8920279
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2072508
• LogD (pH = 7.4): -3.8134658
• Log P: -0.5938469
• 摩尔折射率: 91.2373 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.26
• 极化表面积: 121.7 Å^2
• 可自由旋转的化学键: 3