(3aR,6aS)-N-[2-(3-phenylpropoxy)phenyl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 607028
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)Nc2c(OCCCc3ccccc3)cccc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-22(25-15-18-13-23-14-19(18)16-25)24-20-10-4-5-11-21(20)27-12-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,18-19,23H,6,9,12-16H2,(H,24,26)/t18-,19+
• InChIKey: NKMRLXZSLDHQGH-KDURUIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.953627
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4258137
• LogD (pH = 7.4): -0.31345737
• Log P: 2.4180744
• 摩尔折射率: 108.1377 cm^3
• 极化性: 41.34355 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.37
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6