(3aR,6aR)-N-{[2-(benzyloxy)phenyl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 544749
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1c(OCc2ccccc2)cccc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-25-13-19-12-23-15-22(19,16-25)21(26)24-11-18-9-5-6-10-20(18)27-14-17-7-3-2-4-8-17/h2-10,19,23H,11-16H2,1H3,(H,24,26)/t19-,22-/m1/s1
• InChIKey: LWOLIRXGYYKRDR-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-{[2-(benzyloxy)phenyl]methyl}-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-{[2-(benzyloxy)phenyl]methyl}-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-[2-(benzyloxy)benzyl]-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.465144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8468087
• LogD (pH = 7.4): -1.818083
• Log P: 1.7719971
• 摩尔折射率: 106.7703 cm^3
• 极化性: 41.820396 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.91
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6