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

• ChemBase编号: 865043
• 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)Cc3c(ccc(c3)F)Cl)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)Cc1cc(F)ccc1Cl)C(=O)O
• InChI: InChI=1S/C15H18ClFN2O4S/c1-18-5-11-6-19(9-15(11,8-18)14(20)21)24(22,23)7-10-4-12(17)2-3-13(10)16/h2-4,11H,5-9H2,1H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: FSIANWONHKJPAL-NHYWBVRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.841846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9381012
• LogD (pH = 7.4): -1.955893
• Log P: -1.938087
• 摩尔折射率: 87.2875 cm^3
• 极化性: 34.535843 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: 2.08
• LOG S: -5.79
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3