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

• ChemBase编号: 484784
• 分子式: C17H26N2O6
• 平均质量: 354.39814
• 单一同位素质量: 354.17908656
• SMILES: [C@@H]12[C@](N[C@@H]([C@@H]1C(=O)N(C2=O)C)CC(C)(C)C)(CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@]1(CC(=O)OC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)CC(C)(C)C
• InChI: InChI=1S/C17H26N2O6/c1-16(2,3)7-9-11-12(14(22)19(4)13(11)21)17(18-9,15(23)25-6)8-10(20)24-5/h9,11-12,18H,7-8H2,1-6H3/t9-,11+,12-,17-/m1/s1
• InChIKey: IFUSAPPWYOQOHH-CMHZANLRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3R,3aR,6aS)-3-(2,2-dimethylpropyl)-1-(2-methoxy-2-oxoethyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3R,3aR,6aS)-3-(2,2-dimethylpropyl)-1-(2-methoxy-2-oxoethyl)-5-methyl-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3R*,3aR*,6aS*)-3-(2,2-dimethylpropyl)-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: 14.571407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3065457
• LogD (pH = 7.4): 0.32379687
• Log P: 0.3423244
• 摩尔折射率: 86.7316 cm^3
• 极化性: 35.039898 Å^3
• 极化表面积: 102.01 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: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.09
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 7