(3aR,6aR)-2-acetyl-5-{[5-(3-chlorophenyl)furan-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 790959
• 分子式: C20H21ClN2O4
• 平均质量: 388.84474
• 单一同位素质量: 388.11898484
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1oc(cc1)c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H21ClN2O4/c1-13(24)23-9-15-8-22(11-20(15,12-23)19(25)26)10-17-5-6-18(27-17)14-3-2-4-16(21)7-14/h2-7,15H,8-12H2,1H3,(H,25,26)/t15-,20-/m1/s1
• InChIKey: UCFIDPHSEUFEFC-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-acetyl-5-{[5-(3-chlorophenyl)furan-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-acetyl-5-{[5-(3-chlorophenyl)furan-2-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-acetyl-5-{[5-(3-chlorophenyl)-2-furyl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6479354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1035419
• LogD (pH = 7.4): -1.1037668
• Log P: -1.1002526
• 摩尔折射率: 100.7509 cm^3
• 极化性: 40.228695 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: 2.72
• LOG S: -4.36
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4