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

• ChemBase编号: 830310
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C17H22N4O4S/c1-5-6-26-16-18-7-9(8-19-16)12-10-11(14(23)21(3)13(10)22)17(2,20-12)15(24)25-4/h7-8,10-12,20H,5-6H2,1-4H3/t10-,11-,12-,17-/m1/s1
• InChIKey: ZWISQINVEMWVLV-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-(propylsulfanyl)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-(propylsulfanyl)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-(propylthio)pyrimidin-5-yl]octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.781003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.57711923
• LogD (pH = 7.4): 0.80691457
• Log P: 0.8107953
• 摩尔折射率: 96.3334 cm^3
• 极化性: 37.747864 Å^3
• 极化表面积: 101.49 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: 1
• Log P: 0.81
• LOG S: -2.65
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 6