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

• ChemBase编号: 780822
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@@H](c1c(n(nc1)C)C1CC1)N[C@]2(C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H28N4O4/c1-10(2)8-20(19(27)28-5)14-13(17(25)23(3)18(14)26)15(22-20)12-9-21-24(4)16(12)11-6-7-11/h9-11,13-15,22H,6-8H2,1-5H3/t13-,14-,15-,20-/m1/s1
• InChIKey: UVMXVGLLDZOHOT-RDNQGFKOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-(5-cyclopropyl-1-methyl-1H-pyrazol-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-(5-cyclopropyl-1-methylpyrazol-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-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-1-isobutyl-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.692224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4419675
• LogD (pH = 7.4): 0.944778
• Log P: 0.957051
• 摩尔折射率: 112.5625 cm^3
• 极化性: 39.728485 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.09
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6