(3aR,6aR)-2-acetyl-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 592324
• 分子式: C16H20N2O5S
• 平均质量: 352.4054
• 单一同位素质量: 352.10929275
• SMILES: [C@]12([C@@H](CN(C(=O)c3oc(cc3)CSC)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H20N2O5S/c1-10(19)17-5-11-6-18(9-16(11,8-17)15(21)22)14(20)13-4-3-12(23-13)7-24-2/h3-4,11H,5-9H2,1-2H3,(H,21,22)/t11-,16-/m1/s1
• InChIKey: BWNMXXRQTRNAGG-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-{5-[(methylthio)methyl]-2-furoyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1719384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8949118
• LogD (pH = 7.4): -3.6019852
• Log P: -0.5496312
• 摩尔折射率: 88.7885 cm^3
• 极化性: 33.76021 Å^3
• 极化表面积: 91.06 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.1
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4