(3aR,6aR)-2-acetyl-5-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 668534
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1scc(C#CCO)c1)C(=O)O
• Canonical SMILES: OCC#Cc1csc(c1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H20N2O4S/c1-12(21)19-7-14-6-18(10-17(14,11-19)16(22)23)8-15-5-13(9-24-15)3-2-4-20/h5,9,14,20H,4,6-8,10-11H2,1H3,(H,22,23)/t14-,17-/m1/s1
• InChIKey: ZNIMSVJTIARGIM-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4520795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7142975
• LogD (pH = 7.4): -2.7179215
• Log P: -2.7122915
• 摩尔折射率: 87.8792 cm^3
• 极化性: 34.30873 Å^3
• 极化表面积: 81.08 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: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.31
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5