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

• ChemBase编号: 738334
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cnc(nc1)CCOC
• Canonical SMILES: COCCc1ncc(cn1)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C17H22N4O5/c1-17(16(24)26-4)12-11(14(22)21(2)15(12)23)13(20-17)9-7-18-10(19-8-9)5-6-25-3/h7-8,11-13,20H,5-6H2,1-4H3/t11-,12-,13-,17-/m1/s1
• InChIKey: IJEUKDJMQOQSPW-HPTBWKMGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.781004
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2537454
• LogD (pH = 7.4): -1.0128583
• Log P: -1.0087324
• 摩尔折射率: 90.0839 cm^3
• 极化性: 35.33048 Å^3
• 极化表面积: 110.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 1
• Log P: -1.68
• LOG S: -1.72
• 极化表面积: 110.72 Å^2