(3aR,7aS)-2-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 434725
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c1(S(=O)(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)nc(n(c1)C)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)S(=O)(=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C14H21N3O2S/c1-10-4-5-12-7-17(8-13(12)6-10)20(18,19)14-9-16(3)11(2)15-14/h4,9,12-13H,5-8H2,1-3H3/t12-,13+/m1/s1
• InChIKey: GGORAKWPHSPEIN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-(1,2-dimethylimidazol-4-ylsulfonyl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2887965
• LogD (pH = 7.4): 1.2919114
• Log P: 1.2919512
• 摩尔折射率: 79.8976 cm^3
• 极化性: 30.852903 Å^3
• 极化表面积: 55.2 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: 1.36
• LOG S: -2.52
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1