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

• ChemBase编号: 839049
• 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)C)[C@H](N[C@]2(C(=O)OC)CC)c1cc(n2nccc2)ccc1
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N4O4/c1-4-20(19(27)28-3)15-14(17(25)23(2)18(15)26)16(22-20)12-7-5-8-13(11-12)24-10-6-9-21-24/h5-11,14-16,22H,4H2,1-3H3/t14-,15-,16-,20-/m1/s1
• InChIKey: HMUBJTYFCGFLBK-AXHMDWHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.710112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3894071
• LogD (pH = 7.4): 1.2261974
• Log P: 1.2600911
• 摩尔折射率: 100.5281 cm^3
• 极化性: 39.795593 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: 1.59
• LOG S: -3.35
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5