(2R,6R)-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: 656518
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cnc(nc1)COC)C(=O)O
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-25-10-17-20-6-13(7-21-17)8-22-9-15-14-4-2-3-5-16(14)26-12-19(15,11-22)18(23)24/h2-7,15H,8-12H2,1H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: NRYDATDSWUUOHQ-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6R)-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)-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*)-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: 2.6148276
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6986433
• LogD (pH = 7.4): -1.7169616
• Log P: -1.698867
• 摩尔折射率: 95.0139 cm^3
• 极化性: 36.676586 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.93
• LOG S: -4.66
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5