(3aR,5S,6S,7aS)-2-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-octahydro-1H-isoindole-5,6-diol

• ChemBase编号: 642339
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(N2C[C@@H]3[C@H](C2)C[C@@H]([C@H](C3)O)O)c2c(nc(n1)C)COc1c(C2)cccc1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H25N3O3/c1-12-22-17-11-27-20-5-3-2-4-13(20)6-16(17)21(23-12)24-9-14-7-18(25)19(26)8-15(14)10-24/h2-5,14-15,18-19,25-26H,6-11H2,1H3/t14-,15+,18-,19-/m0/s1
• InChIKey: LVKYPOOYYATWMC-QXGSTGNESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,6S,7aS)-2-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-octahydro-1H-isoindole-5,6-diol
• IUPAC传统名: (3aR,5S,6S,7aS)-2-{6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-octahydroisoindole-5,6-diol
• 别名: (3aR*,5S*,6S*,7aS*)-2-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)octahydro-1H-isoindole-5,6-diol

理论计算性质

JChem

• Acid pKa: 13.897201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2332468
• LogD (pH = 7.4): 2.2925897
• Log P: 2.2934017
• 摩尔折射率: 103.2366 cm^3
• 极化性: 39.105812 Å^3
• 极化表面积: 78.71 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -3.97
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 1