(3aR,6aS)-5-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 315906
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(n2nccc2)ccc(c1)OC)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)n1cccn1
• InChI: InChI=1S/C18H20N4O4/c1-26-13-3-4-15(22-6-2-5-20-22)12(7-13)8-21-9-14-16(23)19-10-18(14,11-21)17(24)25/h2-7,14H,8-11H2,1H3,(H,19,23)(H,24,25)/t14-,18+/m0/s1
• InChIKey: JGQZCOKIJCRLKP-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8099847
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5149436
• LogD (pH = 7.4): -2.518294
• Log P: -2.5145488
• 摩尔折射率: 93.8717 cm^3
• 极化性: 36.473835 Å^3
• 极化表面积: 96.69 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: 2
• Log P: -0.01
• LOG S: -3.1
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5