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

• ChemBase编号: 771269
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(cc(s3)C)OC)C1)CN(C2)C)C(=O)O
• Canonical SMILES: COc1cc(sc1C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C)C(=O)O)C
• InChI: InChI=1S/C15H20N2O4S/c1-9-4-11(21-3)12(22-9)13(18)17-6-10-5-16(2)7-15(10,8-17)14(19)20/h4,10H,5-8H2,1-3H3,(H,19,20)/t10-,15-/m1/s1
• InChIKey: IWAFGMQDXAQFDX-MEBBXXQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4949043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8036915
• LogD (pH = 7.4): -1.8046556
• Log P: -1.8013949
• 摩尔折射率: 83.0088 cm^3
• 极化性: 31.531807 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.74
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3