(3aR,6aR)-2-cyclopentyl-5-[3-(methylsulfanyl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 367772
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCSC)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: CSCCC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C16H26N2O3S/c1-22-7-6-14(19)18-9-12-8-17(13-4-2-3-5-13)10-16(12,11-18)15(20)21/h12-13H,2-11H2,1H3,(H,20,21)/t12-,16-/m1/s1
• InChIKey: IWDCOCQGDDDTPP-MLGOLLRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.53101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6479157
• LogD (pH = 7.4): -1.6441636
• Log P: -1.6442078
• 摩尔折射率: 87.4233 cm^3
• 极化性: 34.346233 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: 1.96
• LOG S: -3.25
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5