(3aR,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 645274
• 分子式: C15H18ClFN2O4S
• 平均质量: 376.8308232
• 单一同位素质量: 376.06598397
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(c(Cl)ccc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C15H18ClFN2O4S/c1-24(22,23)19-7-11-6-18(8-15(11,9-19)14(20)21)5-10-3-2-4-12(16)13(10)17/h2-4,11H,5-9H2,1H3,(H,20,21)/t11-,15-/m1/s1
• InChIKey: ILKITWUTTBQEIV-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(3-chloro-2-fluorobenzyl)-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9144979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0685616
• LogD (pH = 7.4): -2.2963257
• Log P: -2.0675926
• 摩尔折射率: 87.1637 cm^3
• 极化性: 34.561333 Å^3
• 极化表面积: 77.92 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: 1.94
• LOG S: -5.67
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3