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

• ChemBase编号: 327447
• 分子式: C18H22FN3O4
• 平均质量: 363.3833832
• 单一同位素质量: 363.15943442
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC(C)C)c1c(F)cncc1
• Canonical SMILES: COC(=O)[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccncc1F
• InChI: InChI=1S/C18H22FN3O4/c1-9(2)7-18(17(25)26-4)13-12(15(23)22(3)16(13)24)14(21-18)10-5-6-20-8-11(10)19/h5-6,8-9,12-14,21H,7H2,1-4H3/t12-,13-,14-,18-/m1/s1
• InChIKey: TWFRUCNAJUMOJW-UHQDVWGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.692534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57382184
• LogD (pH = 7.4): 0.82649535
• Log P: 0.8308898
• 摩尔折射率: 89.3755 cm^3
• 极化性: 35.26036 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.87
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5