methyl (1R,3S,3aR,6aS)-3-(6-methoxy-2H-chromen-3-yl)-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase编号: 726793
• 分子式: C20H22N2O6
• 平均质量: 386.39848
• 单一同位素质量: 386.14778643
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)C1=Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C20H22N2O6/c1-20(19(25)27-4)15-14(17(23)22(2)18(15)24)16(21-20)11-7-10-8-12(26-3)5-6-13(10)28-9-11/h5-8,14-16,21H,9H2,1-4H3/t14-,15-,16-,20-/m1/s1
• InChIKey: JONFDFQMOCHVMK-AXHMDWHKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-(6-methoxy-2H-chromen-3-yl)-1,5-dimethyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-3-(6-methoxy-2H-chromen-3-yl)-1,5-dimethyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-3-(6-methoxy-2H-chromen-3-yl)-1,5-dimethyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.792085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14147133
• LogD (pH = 7.4): 0.4224215
• Log P: 0.42749047
• 摩尔折射率: 98.6828 cm^3
• 极化性: 38.751152 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.07
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 4