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

• ChemBase编号: 834216
• 分子式: C17H20N2O7
• 平均质量: 364.3499
• 单一同位素质量: 364.12705099
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)CC)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1cocc1
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1cocc1)(CC(=O)OC)C(=O)OC
• InChI: InChI=1S/C17H20N2O7/c1-4-19-14(21)11-12(15(19)22)17(16(23)25-3,7-10(20)24-2)18-13(11)9-5-6-26-8-9/h5-6,8,11-13,18H,4,7H2,1-3H3/t11-,12-,13-,17-/m1/s1
• InChIKey: YWUYASDAGOWHHR-HPTBWKMGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.420835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39224765
• LogD (pH = 7.4): -0.34771267
• Log P: -0.34711424
• 摩尔折射率: 85.7089 cm^3
• 极化性: 34.21053 Å^3
• 极化表面积: 115.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.21
• 极化表面积: 115.15 Å^2
• 可自由旋转的化学键: 7