(3aS,6aS)-2-(2-methylpropyl)-5-[4-(thiophen-2-yl)butanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 681443
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCCc1sccc1)CN(C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)CCCc1cccs1)C(=O)O)C
• InChI: InChI=1S/C19H28N2O3S/c1-14(2)9-20-10-15-11-21(13-19(15,12-20)18(23)24)17(22)7-3-5-16-6-4-8-25-16/h4,6,8,14-15H,3,5,7,9-13H2,1-2H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: GKXQDZFEMGYKMG-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2-methylpropyl)-5-[4-(thiophen-2-yl)butanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-methylpropyl)-5-[4-(thiophen-2-yl)butanoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-isobutyl-5-[4-(2-thienyl)butanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.038642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18788098
• LogD (pH = 7.4): -0.17630744
• Log P: -0.17624453
• 摩尔折射率: 98.6409 cm^3
• 极化性: 38.41523 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.69
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7