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

• ChemBase编号: 653933
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc(SC)ccc1)CN(C2)C)C(=O)O
• Canonical SMILES: CSc1cccc(c1)CN1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C16H22N2O2S/c1-17-8-13-9-18(11-16(13,10-17)15(19)20)7-12-4-3-5-14(6-12)21-2/h3-6,13H,7-11H2,1-2H3,(H,19,20)/t13-,16-/m0/s1
• InChIKey: HODUFMVWQJWYNQ-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.575372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9585397
• LogD (pH = 7.4): -1.306572
• Log P: -0.9684436
• 摩尔折射率: 87.0292 cm^3
• 极化性: 33.88754 Å^3
• 极化表面积: 43.78 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: 2.17
• LOG S: -5.36
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4