(3aS,6aS)-2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 615278
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: [C@@]12([C@H](CN(C(=O)c3oc(C#CC(O)(C)C)cc3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc(o1)C#CC(O)(C)C)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-17(2,24)7-6-13-4-5-14(25-13)15(21)20-9-12-8-19(3)10-18(12,11-20)16(22)23/h4-5,12,24H,8-11H2,1-3H3,(H,22,23)/t12-,18-/m0/s1
• InChIKey: ADOQXUSVEXWJCF-SGTLLEGYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9716976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8194852
• LogD (pH = 7.4): -2.8231268
• Log P: -2.8188865
• 摩尔折射率: 88.3726 cm^3
• 极化性: 34.169838 Å^3
• 极化表面积: 94.22 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: 6
• 质子供体: 2
• Log P: -1.73
• LOG S: -1.56
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4