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

• ChemBase编号: 691548
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: [C@H]12[C@H](C(=O)N(C1=O)C)[C@@H](N[C@@H]2c1c(n2nccc2)ccc(c1)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C19H20N4O5/c1-22-17(24)13-14(18(22)25)16(19(26)28-3)21-15(13)11-9-10(27-2)5-6-12(11)23-8-4-7-20-23/h4-9,13-16,21H,1-3H3/t13-,14+,15-,16-/m1/s1
• InChIKey: AVHZKFYPOHBLAA-QKPAOTATSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,3S,3aR,6aS)-3-[5-methoxy-2-(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-[5-methoxy-2-(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-[5-methoxy-2-(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: 15.082637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34239203
• LogD (pH = 7.4): 0.13585684
• Log P: 0.14713149
• 摩尔折射率: 97.754 cm^3
• 极化性: 38.664112 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.68
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5