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

• ChemBase编号: 594040
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cc(sc1)C(=O)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1csc(c1)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H20N2O4S/c1-3-4-19-10-17(16(22)23)9-18(7-13(17)15(19)21)6-12-5-14(11(2)20)24-8-12/h3,5,8,13H,1,4,6-7,9-10H2,2H3,(H,22,23)/t13-,17-/m0/s1
• InChIKey: QLBNLCWTGQSPHF-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(5-acetylthiophen-3-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[(5-acetylthiophen-3-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-5-[(5-acetyl-3-thienyl)methyl]-2-allyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3602972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.003649
• LogD (pH = 7.4): -2.0657182
• Log P: -2.003831
• 摩尔折射率: 90.3989 cm^3
• 极化性: 34.609837 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.71
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6