(3aR,6aR)-2-(3-fluoro-2-methylbenzoyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 643470
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(c(F)ccc3)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1cccc(c1C)F)C1CCOCC1
• InChI: InChI=1S/C20H25FN2O4/c1-13-16(3-2-4-17(13)21)18(24)23-10-14-9-22(15-5-7-27-8-6-15)11-20(14,12-23)19(25)26/h2-4,14-15H,5-12H2,1H3,(H,25,26)/t14-,20-/m1/s1
• InChIKey: YYZNJBWSRVIGKT-JLTOFOAXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2670233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5875335
• LogD (pH = 7.4): -1.5855322
• Log P: -1.5855272
• 摩尔折射率: 98.3325 cm^3
• 极化性: 37.31947 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.4
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3