6-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 326990
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2cc3N(C(=O)COc3cc2)C)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C19H22N2O3/c1-12-3-4-14-9-21(10-15(14)7-12)19(23)13-5-6-17-16(8-13)20(2)18(22)11-24-17/h3,5-6,8,14-15H,4,7,9-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: LKCKFIQBKIWREY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-4-methyl-2H-1,4-benzoxazin-3-one
• 别名: 4-methyl-6-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3592664
• LogD (pH = 7.4): 1.3592666
• Log P: 1.3592666
• 摩尔折射率: 92.0954 cm^3
• 极化性: 34.71123 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.7
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 1