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

• ChemBase编号: 695499
• 分子式: C17H22N4O6
• 平均质量: 378.37978
• 单一同位素质量: 378.15393444
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@@H](c2c(n(nc2)C)C)N[C@@]1(CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C[C@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cnn(c1C)C)C(=O)OC
• InChI: InChI=1S/C17H22N4O6/c1-8-9(7-18-21(8)3)13-11-12(15(24)20(2)14(11)23)17(19-13,16(25)27-5)6-10(22)26-4/h7,11-13,19H,6H2,1-5H3/t11-,12-,13-,17-/m1/s1
• InChIKey: XWZAAXCIWGYINV-HPTBWKMGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.441326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2839173
• LogD (pH = 7.4): -1.21766
• Log P: -1.2167463
• 摩尔折射率: 102.5 cm^3
• 极化性: 35.83088 Å^3
• 极化表面积: 119.83 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: 8
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.46
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 6