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

• ChemBase编号: 849449
• 分子式: C15H20ClN3O4
• 平均质量: 341.79
• 单一同位素质量: 341.11423382
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)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)N(C)C
• InChI: InChI=1S/C15H20ClN3O4/c1-17(2)14(22)19-6-10-5-18(7-11-3-4-12(16)23-11)8-15(10,9-19)13(20)21/h3-4,10H,5-9H2,1-2H3,(H,20,21)/t10-,15-/m0/s1
• InChIKey: TVGXYWNSUSPCHE-BONVTDFDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5348997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.81975
• LogD (pH = 7.4): -2.8799062
• Log P: -2.8190212
• 摩尔折射率: 84.2084 cm^3
• 极化性: 32.47838 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.94
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 3