(3aR,6aS)-5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione

• ChemBase编号: 862014
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)CN(C(=O)c1oc3c(c1C)ccc(c3)C)C2
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1C[C@@H]2[C@H](C1)C(=O)N(C2=O)C
• InChI: InChI=1S/C18H18N2O4/c1-9-4-5-11-10(2)15(24-14(11)6-9)18(23)20-7-12-13(8-20)17(22)19(3)16(12)21/h4-6,12-13H,7-8H2,1-3H3/t12-,13+
• InChIKey: FDCIKQBGGHBDFM-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-1,3-dione
• IUPAC传统名: (3aR,6aS)-5-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-methyl-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
• 别名: (3aR*,6aS*)-5-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-2-methyltetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione

理论计算性质

JChem

• Acid pKa: 17.97961
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1689944
• LogD (pH = 7.4): 1.1689944
• Log P: 1.1689944
• 摩尔折射率: 87.0847 cm^3
• 极化性: 33.807194 Å^3
• 极化表面积: 70.83 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: 0.63
• LOG S: -2.12
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 1