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

• ChemBase编号: 466687
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C(C)C)c1nc(ncc1)C(C)C
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccnc(n1)C(C)C)C(C)C
• InChI: InChI=1S/C19H26N4O4/c1-9(2)15-20-8-7-11(21-15)14-12-13(17(25)23(5)16(12)24)19(22-14,10(3)4)18(26)27-6/h7-10,12-14,22H,1-6H3/t12-,13-,14-,19-/m1/s1
• InChIKey: XFNLQWNLRFKSHN-QGDIXAPHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584789
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2386135
• LogD (pH = 7.4): 1.3611016
• Log P: 1.3629099
• 摩尔折射率: 96.681 cm^3
• 极化性: 38.255795 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.71
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5