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

• ChemBase编号: 842633
• 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@@H]2c1c(n2nccc2)cc(cc1C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C20H22N4O4/c1-10-8-11(2)13(12(9-10)24-7-5-6-21-24)16-14-15(17(22-16)20(27)28-4)19(26)23(3)18(14)25/h5-9,14-17,22H,1-4H3/t14-,15+,16-,17-/m1/s1
• InChIKey: DMVAUPMUTFMJRH-YYIAUSFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.082298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6394979
• LogD (pH = 7.4): 1.3106712
• Log P: 1.3316455
• 摩尔折射率: 101.3732 cm^3
• 极化性: 39.64567 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.26
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 4