(3aS,6aS)-2-(3-methoxybenzoyl)-5-[3-(methylsulfanyl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 621446
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc(OC)ccc1)CN(C2)CCCSC)C(=O)O
• Canonical SMILES: CSCCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1cccc(c1)OC)C(=O)O
• InChI: InChI=1S/C19H26N2O4S/c1-25-16-6-3-5-14(9-16)17(22)21-11-15-10-20(7-4-8-26-2)12-19(15,13-21)18(23)24/h3,5-6,9,15H,4,7-8,10-13H2,1-2H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: FKTVUBMRWZZMKU-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0539894
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3533531
• LogD (pH = 7.4): -1.3532133
• Log P: -1.3525038
• 摩尔折射率: 102.8999 cm^3
• 极化性: 39.601547 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.67
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7