(3aS,6aS)-5-(5-chloro-3-fluoropyridin-2-yl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 746921
• 分子式: C16H17ClFN3O3
• 平均质量: 353.7758832
• 单一同位素质量: 353.09424732
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(c2ncc(cc2F)Cl)C1)C(=O)O
• Canonical SMILES: Clc1cnc(c(c1)F)N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O
• InChI: InChI=1S/C16H17ClFN3O3/c17-10-3-12(18)13(19-4-10)20-6-11-14(22)21(5-9-1-2-9)8-16(11,7-20)15(23)24/h3-4,9,11H,1-2,5-8H2,(H,23,24)/t11-,16-/m0/s1
• InChIKey: RUUZFOJPKDYCOC-ZBEGNZNMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-(5-chloro-3-fluoropyridin-2-yl)-2-(cyclopropylmethyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-(5-chloro-3-fluoropyridin-2-yl)-2-(cyclopropylmethyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-(5-chloro-3-fluoropyridin-2-yl)-2-(cyclopropylmethyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8328223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09507607
• LogD (pH = 7.4): -1.6677986
• Log P: 1.476576
• 摩尔折射率: 84.9492 cm^3
• 极化性: 32.13033 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.1
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4