methyl (3aS,6aS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

• ChemBase编号: 565206
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: [C@]12(CN(c3nc(ncc3CC)C)C[C@@H]1CNC2)C(=O)OC
• Canonical SMILES: COC(=O)[C@@]12CNC[C@H]2CN(C1)c1nc(C)ncc1CC
• InChI: InChI=1S/C15H22N4O2/c1-4-11-5-17-10(2)18-13(11)19-7-12-6-16-8-15(12,9-19)14(20)21-3/h5,12,16H,4,6-9H2,1-3H3/t12-,15-/m0/s1
• InChIKey: OXAIAZCYSLKUKI-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3aS,6aS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• IUPAC传统名: methyl (3aS,6aS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• 别名: methyl (3aS*,6aS*)-2-(5-ethyl-2-methylpyrimidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8227324
• LogD (pH = 7.4): -1.2281761
• Log P: 1.3253255
• 摩尔折射率: 80.875 cm^3
• 极化性: 30.629663 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.25
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4