(3aR,6aS)-5-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 735619
• 分子式: C18H18FN3O4
• 平均质量: 359.3516232
• 单一同位素质量: 359.12813429
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)C(=O)Cc1c([nH]c2c1cccc2F)C)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)Cc1c(C)[nH]c2c1cccc2F)C(=O)O
• InChI: InChI=1S/C18H18FN3O4/c1-9-11(10-3-2-4-13(19)15(10)21-9)5-14(23)22-6-12-16(24)20-7-18(12,8-22)17(25)26/h2-4,12,21H,5-8H2,1H3,(H,20,24)(H,25,26)/t12-,18+/m0/s1
• InChIKey: JVOYCKVCJXVLGY-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0649667
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3811345
• LogD (pH = 7.4): -3.054547
• Log P: 0.06608395
• 摩尔折射率: 89.8799 cm^3
• 极化性: 35.083904 Å^3
• 极化表面积: 102.5 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: 3
• Log P: 0.19
• LOG S: -3.29
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 3