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

• ChemBase编号: 765081
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1cnc(nc1)COC)C(=O)O
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]2[C@@](C1)(COc1c2ccc(c1)OC)C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-26-10-18-21-6-13(7-22-18)8-23-9-16-15-4-3-14(27-2)5-17(15)28-12-20(16,11-23)19(24)25/h3-7,16H,8-12H2,1-2H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: PUMVMQPLRNVLTN-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-11-methoxy-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-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)-11-methoxy-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• 别名: (3aR*,9bR*)-7-methoxy-2-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.517319
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.8946167
• LogD (pH = 7.4): -1.9192296
• Log P: -1.8950877
• 摩尔折射率: 101.4771 cm^3
• 极化性: 39.21598 Å^3
• 极化表面积: 94.01 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: 8
• 质子供体: 1
• Log P: 0.72
• LOG S: -4.7
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 6