(3aR,6aS)-5-[(5-cyclohexylthiophen-2-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 315821
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1sc(cc1)C1CCCCC1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1ccc(s1)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C18H24N2O3S/c21-16-14-9-20(11-18(14,10-19-16)17(22)23)8-13-6-7-15(24-13)12-4-2-1-3-5-12/h6-7,12,14H,1-5,8-11H2,(H,19,21)(H,22,23)/t14-,18+/m0/s1
• InChIKey: CUXPEBCLWBEQTJ-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[(5-cyclohexylthiophen-2-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[(5-cyclohexylthiophen-2-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(5-cyclohexyl-2-thienyl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.537921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2853853
• LogD (pH = 7.4): -0.28363994
• Log P: -0.2824261
• 摩尔折射率: 91.9894 cm^3
• 极化性: 35.78372 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.37
• LOG S: -3.77
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4