(3aS,6aS)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide

• ChemBase编号: 505454
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)Nc2ccc(C(=O)N(c3ccccc3)CC)cc2)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)N1CC[C@@H]2[C@H]1CNC2)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-2-25(19-6-4-3-5-7-19)21(27)16-8-10-18(11-9-16)24-22(28)26-13-12-17-14-23-15-20(17)26/h3-11,17,20,23H,2,12-15H2,1H3,(H,24,28)/t17-,20+/m0/s1
• InChIKey: NXTZWDIWPXVHJO-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• IUPAC传统名: (3aS,6aS)-N-{4-[ethyl(phenyl)carbamoyl]phenyl}-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
• 别名: (3aS*,6aS*)-N-(4-{[ethyl(phenyl)amino]carbonyl}phenyl)hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.716095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0068783
• LogD (pH = 7.4): -0.6201831
• Log P: 2.2271106
• 摩尔折射率: 110.7649 cm^3
• 极化性: 41.908386 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.34
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4