(3aR,6aS)-5-{5-[(dimethylamino)methyl]furan-2-carbonyl}-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 698305
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)c1oc(cc1)CN(C)C)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1ccc(o1)CN(C)C)C(=O)O
• InChI: InChI=1S/C17H23N3O5/c1-4-19-9-17(16(23)24)10-20(8-12(17)14(19)21)15(22)13-6-5-11(25-13)7-18(2)3/h5-6,12H,4,7-10H2,1-3H3,(H,23,24)/t12-,17+/m0/s1
• InChIKey: KWXDOWHZMGMOEX-YVEFUNNKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{5-[(dimethylamino)methyl]furan-2-carbonyl}-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-{5-[(dimethylamino)methyl]furan-2-carbonyl}-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-{5-[(dimethylamino)methyl]-2-furoyl}-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8494394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.552249
• LogD (pH = 7.4): -3.7268095
• Log P: -3.553516
• 摩尔折射率: 89.8323 cm^3
• 极化性: 34.047115 Å^3
• 极化表面积: 94.3 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: 6
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.12
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5