6-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]sulfonyl}-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 516658
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)CC=C(C2)C)c1cc2oc(=O)n(c2cc1)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C17H20N2O4S/c1-11-3-4-12-9-19(10-13(12)7-11)24(21,22)14-5-6-15-16(8-14)23-17(20)18(15)2/h3,5-6,8,12-13H,4,7,9-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: YTYNDYFNAZDVFK-OLZOCXBDSA-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-isoindol-2-yl]sulfonyl}-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-ylsulfonyl]-3-methyl-1,3-benzoxazol-2-one
• 别名: 3-methyl-6-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]sulfonyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6916697
• LogD (pH = 7.4): 1.6916697
• Log P: 1.6916697
• 摩尔折射率: 90.614 cm^3
• 极化性: 35.33973 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.41
• 极化表面积: 72.52 Å^2
• 可自由旋转的化学键: 1