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

• ChemBase编号: 627291
• 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)NCCc3ccccc3)cc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)Nc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-21(24-11-10-16-4-2-1-3-5-16)17-6-8-20(9-7-17)25-22(28)26-14-18-12-23-13-19(18)15-26/h1-9,18-19,23H,10-15H2,(H,24,27)(H,25,28)/t18-,19+
• InChIKey: XTCSXHGTUWIMSD-KDURUIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.841128
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.638405
• LogD (pH = 7.4): -1.5266504
• Log P: 1.4862587
• 摩尔折射率: 111.0486 cm^3
• 极化性: 41.72671 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.56
• LOG S: -3.29
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5