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

• ChemBase编号: 839301
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1cc2c(occ2)cc1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)Cc1ccc2c(c1)cco2)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c23-18-16-10-21(8-14-3-4-17-15(7-14)5-6-26-17)11-20(16,19(24)25)12-22(18)9-13-1-2-13/h3-7,13,16H,1-2,8-12H2,(H,24,25)/t16-,20-/m0/s1
• InChIKey: VQIVCTNAPCCRPQ-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7699294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2833664
• LogD (pH = 7.4): -1.2807405
• Log P: -1.2784729
• 摩尔折射率: 94.7266 cm^3
• 极化性: 37.86266 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.99
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5