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

• ChemBase编号: 664931
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1ccc(c2oc(cc2)C)cc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc(cc1)c1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-14-3-8-19(27-14)17-6-4-16(5-7-17)9-22-10-18-11-23(15(2)24)13-21(18,12-22)20(25)26/h3-8,18H,9-13H2,1-2H3,(H,25,26)/t18-,21-/m1/s1
• InChIKey: HPBNSGKGRAMZJP-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4707055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4277819
• LogD (pH = 7.4): -1.4276139
• Log P: -1.4255794
• 摩尔折射率: 101.2183 cm^3
• 极化性: 40.105175 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: 2.62
• LOG S: -4.12
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4