(2R,6R)-4-(2-amino-6-methylpyrimidin-4-yl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 817836
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(c2nc(nc(c2)C)N)C1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)c1cc(C)nc(n1)N)C(=O)O
• InChI: InChI=1S/C18H20N4O4/c1-10-5-15(21-17(19)20-10)22-7-13-12-4-3-11(25-2)6-14(12)26-9-18(13,8-22)16(23)24/h3-6,13H,7-9H2,1-2H3,(H,23,24)(H2,19,20,21)/t13-,18-/m1/s1
• InChIKey: UDEMUAGVSZWUKA-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-(2-amino-6-methylpyrimidin-4-yl)-11-methoxy-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-amino-6-methylpyrimidin-4-yl)-11-methoxy-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-amino-6-methylpyrimidin-4-yl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6023076
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.6678419
• LogD (pH = 7.4): -0.75708073
• Log P: -0.6729898
• 摩尔折射率: 95.8366 cm^3
• 极化性: 35.538067 Å^3
• 极化表面积: 110.8 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: 1.94
• LOG S: -3.06
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 3