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

• ChemBase编号: 516914
• 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[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)N1C[C@@H]2[C@H](C1)CNC2)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-2-26(20-6-4-3-5-7-20)21(27)16-8-10-19(11-9-16)24-22(28)25-14-17-12-23-13-18(17)15-25/h3-11,17-18,23H,2,12-15H2,1H3,(H,24,28)/t17-,18+
• InChIKey: UVACHSIGRUTGQI-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.750354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4130963
• LogD (pH = 7.4): -1.301325
• Log P: 1.69928
• 摩尔折射率: 111.1039 cm^3
• 极化性: 41.90839 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: 1.58
• LOG S: -3.31
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4