(3aR,5R,6S,7aS)-2-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 644269
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)c2c3c(nc4c2CCC4)onc3C)C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C19H23N3O4/c1-9-16-17(12-3-2-4-13(12)20-18(16)26-21-9)19(25)22-7-10-5-14(23)15(24)6-11(10)8-22/h10-11,14-15,23-24H,2-8H2,1H3/t10-,11+,14+,15-
• InChIKey: FDEARRKQFIPIQC-AGCIHXOGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,6S,7aS)-2-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5R,6S,7aS)-2-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-octahydroisoindole-5,6-diol
• 别名: (3aR*,5R*,6S*,7aS*)-2-[(3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridin-4-yl)carbonyl]octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.8972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08304651
• LogD (pH = 7.4): -0.083044924
• Log P: -0.08304477
• 摩尔折射率: 94.4591 cm^3
• 极化性: 36.093845 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.6
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 1