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

• ChemBase编号: 667457
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C17H23N5O4/c1-5-6-18-16-19-7-9(8-20-16)12-10-11(14(24)22(3)13(10)23)17(2,21-12)15(25)26-4/h7-8,10-12,21H,5-6H2,1-4H3,(H,18,19,20)/t10-,11-,12-,17-/m1/s1
• InChIKey: HQTAWVVJDIEJTC-BDBYMAIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.746805
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5165031
• LogD (pH = 7.4): -0.24568734
• Log P: -0.24086572
• 摩尔折射率: 93.7191 cm^3
• 极化性: 35.827755 Å^3
• 极化表面积: 113.52 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: 7
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.2
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 6