(3aS,6aS)-2-cyclobutanecarbonyl-5-{[3-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 765142
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1cc(SC)ccc1)C(=O)O
• Canonical SMILES: CSc1cccc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C20H26N2O3S/c1-26-17-7-2-4-14(8-17)9-21-10-16-11-22(18(23)15-5-3-6-15)13-20(16,12-21)19(24)25/h2,4,7-8,15-16H,3,5-6,9-13H2,1H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: JYRDBUVSWLPENZ-JXFKEZNVSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclobutanecarbonyl-5-{[3-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclobutanecarbonyl-5-{[3-(methylsulfanyl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-[3-(methylthio)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2554727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48044145
• LogD (pH = 7.4): -0.48655972
• Log P: -0.4792695
• 摩尔折射率: 103.3006 cm^3
• 极化性: 40.21522 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.07
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5