(3aR,6aR)-2-acetyl-5-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 624879
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1n(c2c(c1)cc(cc2)F)C)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c1-12(24)23-8-14-7-22(10-19(14,11-23)18(25)26)9-16-6-13-5-15(20)3-4-17(13)21(16)2/h3-6,14H,7-11H2,1-2H3,(H,25,26)/t14-,19-/m1/s1
• InChIKey: ZVPZAXANUBZJME-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2714236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9478976
• LogD (pH = 7.4): -1.9538664
• Log P: -1.9466714
• 摩尔折射率: 94.6186 cm^3
• 极化性: 37.168 Å^3
• 极化表面积: 65.78 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.14
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3