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

• ChemBase编号: 678542
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1sc(cc1)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc(s1)C)C(=O)O
• InChI: InChI=1S/C16H20N2O3S/c1-3-6-18-10-16(15(20)21)9-17(8-13(16)14(18)19)7-12-5-4-11(2)22-12/h3-5,13H,1,6-10H2,2H3,(H,20,21)/t13-,16-/m0/s1
• InChIKey: CLHRWNVJCKCQTC-BBRMVZONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9103718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9368555
• LogD (pH = 7.4): -0.9291658
• Log P: -0.92852676
• 摩尔折射率: 85.0524 cm^3
• 极化性: 32.58817 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.44
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5