6-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 838832
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: N1(C(=O)c2cc3N(C(=O)COc3cc2)C)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)c1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C18H22N2O5/c1-19-13-4-10(2-3-16(13)25-9-17(19)23)18(24)20-7-11-5-14(21)15(22)6-12(11)8-20/h2-4,11-12,14-15,21-22H,5-9H2,1H3/t11-,12+,14+,15-
• InChIKey: MBVXMBADXMZZCJ-IKARSPCKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindole-2-carbonyl]-4-methyl-2H-1,4-benzoxazin-3-one
• 别名: 6-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]carbonyl}-4-methyl-2H-1,4-benzoxazin-3(4H)-one

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): -0.98379534
• LogD (pH = 7.4): -0.9837953
• Log P: -0.98379517
• 摩尔折射率: 89.7278 cm^3
• 极化性: 34.428604 Å^3
• 极化表面积: 90.31 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: -0.72
• LOG S: -2.42
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 1