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

• ChemBase编号: 596082
• 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)c1ccccc1)CCn1nccc1
• Canonical SMILES: COC(=O)[C@@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C20H22N4O4/c1-23-17(25)15-14(9-12-24-11-6-10-21-24)22-20(19(27)28-2,16(15)18(23)26)13-7-4-3-5-8-13/h3-8,10-11,14-16,22H,9,12H2,1-2H3/t14-,15+,16-,20-/m1/s1
• InChIKey: NDGZGHAGMJVNOT-UIVXKWKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10766012
• LogD (pH = 7.4): 0.56351244
• Log P: 0.58448285
• 摩尔折射率: 110.7516 cm^3
• 极化性: 39.062153 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: 0.96
• LOG S: -2.81
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6