(3aR,6aS)-2-(cyclopropylmethyl)-5-(2-methylfuran-3-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 616873
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(C(=O)c2c(occ2)C)C1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)C(=O)c1ccoc1C)C(=O)O
• InChI: InChI=1S/C17H20N2O5/c1-10-12(4-5-24-10)14(20)19-7-13-15(21)18(6-11-2-3-11)8-17(13,9-19)16(22)23/h4-5,11,13H,2-3,6-9H2,1H3,(H,22,23)/t13-,17+/m0/s1
• InChIKey: SFAAROYNYRWKPW-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.301671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2340282
• LogD (pH = 7.4): -2.9728246
• Log P: -0.011046496
• 摩尔折射率: 83.8777 cm^3
• 极化性: 31.74075 Å^3
• 极化表面积: 91.06 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: 0.96
• LOG S: -2.44
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4