(3aS,6aS)-2-[(5-chlorofuran-2-yl)methyl]-5-cyclobutanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 723926
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1oc(cc1)Cl)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(o1)Cl)C(=O)O)C1CCC1
• InChI: InChI=1S/C17H21ClN2O4/c18-14-5-4-13(24-14)8-19-6-12-7-20(15(21)11-2-1-3-11)10-17(12,9-19)16(22)23/h4-5,11-12H,1-3,6-10H2,(H,22,23)/t12-,17-/m0/s1
• InChIKey: IGSOWWUUEGYIHM-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(5-chlorofuran-2-yl)methyl]-5-cyclobutanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(5-chlorofuran-2-yl)methyl]-5-cyclobutanecarbonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(5-chloro-2-furyl)methyl]-5-(cyclobutylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5598717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7088748
• LogD (pH = 7.4): -1.7666681
• Log P: -1.7079165
• 摩尔折射率: 87.7385 cm^3
• 极化性: 34.25724 Å^3
• 极化表面积: 73.99 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: 1.93
• LOG S: -3.42
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4