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

• ChemBase编号: 346889
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cc(c(cc1)OC)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C20H24N2O5/c1-6-7-11-10-12(8-9-13(11)26-4)16-14-15(18(24)22(3)17(14)23)20(2,21-16)19(25)27-5/h6,8-10,14-16,21H,1,7H2,2-5H3/t14-,15-,16-,20-/m1/s1
• InChIKey: FUUWIIVOILXKKY-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0318499
• LogD (pH = 7.4): 1.5784427
• Log P: 1.5926496
• 摩尔折射率: 98.3929 cm^3
• 极化性: 38.683617 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.62
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6