(3aR,6aS)-5-(3-cyano-5-fluorobenzoyl)-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 330807
• 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)N(C2)CCC)CN(C1)C(=O)c1cc(C#N)cc(c1)F)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cc(F)cc(c1)C#N)C(=O)O
• InChI: InChI=1S/C18H18FN3O4/c1-2-3-21-9-18(17(25)26)10-22(8-14(18)16(21)24)15(23)12-4-11(7-20)5-13(19)6-12/h4-6,14H,2-3,8-10H2,1H3,(H,25,26)/t14-,18+/m0/s1
• InChIKey: DCEIRITWTOHYRO-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(3-cyano-5-fluorobenzoyl)-1-oxo-2-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(3-cyano-5-fluorobenzoyl)-1-oxo-2-propyl-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-(3-cyano-5-fluorobenzoyl)-1-oxo-2-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5033472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.241772
• LogD (pH = 7.4): -2.6276894
• Log P: 0.74669784
• 摩尔折射率: 89.4832 cm^3
• 极化性: 33.512447 Å^3
• 极化表面积: 101.71 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: 0.5
• LOG S: -2.51
• 极化表面积: 101.71 Å^2
• 可自由旋转的化学键: 4