(3aS,6aS)-2-(cyclopropylmethyl)-5-{[2-(methylsulfanyl)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 446643
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1c(SC)cccc1)C(=O)O
• Canonical SMILES: CSc1ccccc1CN1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O
• InChI: InChI=1S/C19H24N2O3S/c1-25-16-5-3-2-4-14(16)9-20-10-15-17(22)21(8-13-6-7-13)12-19(15,11-20)18(23)24/h2-5,13,15H,6-12H2,1H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: RLJJNCSTVJTUGY-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3324945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8118851
• LogD (pH = 7.4): -0.81242347
• Log P: -0.81029826
• 摩尔折射率: 98.6444 cm^3
• 极化性: 38.377785 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.06
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6