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

• ChemBase编号: 788368
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)c1ccccc1)[C@H](N[C@]2(C(=O)OC)CC)c1cn(nc1)C
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)c1cnn(c1)C
• InChI: InChI=1S/C20H22N4O4/c1-4-20(19(27)28-3)15-14(16(22-20)12-10-21-23(2)11-12)17(25)24(18(15)26)13-8-6-5-7-9-13/h5-11,14-16,22H,4H2,1-3H3/t14-,15-,16-,20-/m1/s1
• InChIKey: RUVDCHLYUQUNBA-AXHMDWHKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-1-ethyl-3-(1-methyl-1H-pyrazol-4-yl)-4,6-dioxo-5-phenyl-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC传统名: methyl (1R,3S,3aR,6aS)-1-ethyl-3-(1-methylpyrazol-4-yl)-4,6-dioxo-5-phenyl-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• 别名: methyl (1R*,3S*,3aR*,6aS*)-1-ethyl-3-(1-methyl-1H-pyrazol-4-yl)-4,6-dioxo-5-phenyloctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.897115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85548735
• LogD (pH = 7.4): 1.2517256
• Log P: 1.2600911
• 摩尔折射率: 110.8474 cm^3
• 极化性: 39.045597 Å^3
• 极化表面积: 93.53 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: 0.61
• LOG S: -2.51
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5