(3aS,6aS)-5-{[4-(difluoromethoxy)phenyl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 738465
• 分子式: C18H20F2N2O4
• 平均质量: 366.3592064
• 单一同位素质量: 366.13911357
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1ccc(OC(F)F)cc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc(cc1)OC(F)F)C(=O)O
• InChI: InChI=1S/C18H20F2N2O4/c1-2-7-22-11-18(16(24)25)10-21(9-14(18)15(22)23)8-12-3-5-13(6-4-12)26-17(19)20/h2-6,14,17H,1,7-11H2,(H,24,25)/t14-,18-/m0/s1
• InChIKey: VRXVAVCEHAZWCS-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{[4-(difluoromethoxy)phenyl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-{[4-(difluoromethoxy)phenyl]methyl}-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-[4-(difluoromethoxy)benzyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1331356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7194745
• LogD (pH = 7.4): -0.72245926
• Log P: -0.7185434
• 摩尔折射率: 89.5783 cm^3
• 极化性: 34.214043 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7