(3aR,6aS)-N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 689660
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)Nc2cc(C(=O)NC3CC3)ccc2OC)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: COc1ccc(cc1NC(=O)N1C[C@@H]2[C@H](C1)CNC2)C(=O)NC1CC1
• InChI: InChI=1S/C18H24N4O3/c1-25-16-5-2-11(17(23)20-14-3-4-14)6-15(16)21-18(24)22-9-12-7-19-8-13(12)10-22/h2,5-6,12-14,19H,3-4,7-10H2,1H3,(H,20,23)(H,21,24)/t12-,13+
• InChIKey: WZSIUIRUILKOQS-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-[5-(cyclopropylcarbamoyl)-2-methoxyphenyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-{5-[(cyclopropylamino)carbonyl]-2-methoxyphenyl}hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.812889
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3436303
• LogD (pH = 7.4): -3.230938
• Log P: -0.5657931
• 摩尔折射率: 95.3554 cm^3
• 极化性: 35.797592 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: -0.02
• LOG S: -3.0
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4