(3aR,6aR)-2-cyclobutanecarbonyl-5-(5-methylthiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 743284
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: [C@@]12([C@@H](CN(C(=O)c3sc(cc3)C)C2)CN(C1)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(s1)C)C(=O)O)C1CCC1
• InChI: InChI=1S/C18H22N2O4S/c1-11-5-6-14(25-11)16(22)20-8-13-7-19(15(21)12-3-2-4-12)9-18(13,10-20)17(23)24/h5-6,12-13H,2-4,7-10H2,1H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: PJZHWRLQWQCGMO-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclobutanecarbonyl-5-(5-methylthiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclobutanecarbonyl-5-(5-methylthiophene-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclobutylcarbonyl)-5-[(5-methyl-2-thienyl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.509012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50614727
• LogD (pH = 7.4): -1.2635783
• Log P: 1.5381068
• 摩尔折射率: 92.817 cm^3
• 极化性: 35.344234 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.06
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3