(2R,6R)-4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase编号: 731570
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1cnc(nc1)NCC)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C20H24N4O4/c1-3-21-19-22-7-13(8-23-19)9-24-10-16-15-5-4-14(27-2)6-17(15)28-12-20(16,11-24)18(25)26/h4-8,16H,3,9-12H2,1-2H3,(H,25,26)(H,21,22,23)/t16-,20-/m1/s1
• InChIKey: VWEMAIIDTWMXQW-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-4-{[2-(ethylamino)pyrimidin-5-yl]methyl}-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-(ethylamino)pyrimidin-5-yl]methyl}-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-(ethylamino)pyrimidin-5-yl]methyl}-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.611124
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.469554
• LogD (pH = 7.4): -1.4893031
• Log P: -1.4698062
• 摩尔折射率: 105.2877 cm^3
• 极化性: 39.65193 Å^3
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.68
• LOG S: -5.51
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 6