(3aR,6aS)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 343782
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)Nc2cc(c(N3C(=O)CCC3)cc2)C)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)Nc1ccc(c(c1)C)N1CCCC1=O
• InChI: InChI=1S/C18H24N4O2/c1-12-7-15(4-5-16(12)22-6-2-3-17(22)23)20-18(24)21-10-13-8-19-9-14(13)11-21/h4-5,7,13-14,19H,2-3,6,8-11H2,1H3,(H,20,24)/t13-,14+
• InChIKey: IMNWIVZCHUGBIT-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.559477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8836558
• LogD (pH = 7.4): -2.7719634
• Log P: 0.35673857
• 摩尔折射率: 93.6213 cm^3
• 极化性: 35.224915 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.02
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2