(3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 518728
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: [C@@]12([C@H](CN(C1)C1CCOCC1)CN(C2)Cc1cc(c(cc1)F)F)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCOCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H24F2N2O3/c20-16-2-1-13(7-17(16)21)8-22-9-14-10-23(15-3-5-26-6-4-15)12-19(14,11-22)18(24)25/h1-2,7,14-15H,3-6,8-12H2,(H,24,25)/t14-,19-/m0/s1
• InChIKey: ABPXJUZVWBZZKS-LIRRHRJNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(3,4-difluorobenzyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.602266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.547003
• LogD (pH = 7.4): -1.3934898
• Log P: -1.3156569
• 摩尔折射率: 93.1786 cm^3
• 极化性: 35.75422 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -6.97
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4