(5S,9aS,9bS)-5-[1-(3-methylphenyl)-1H-imidazol-2-yl]-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 389038
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: C1(=O)[C@@]23N([C@H](c4n(c5cc(ccc5)C)ccn4)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: Cc1cccc(c1)n1ccnc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C25H26N4O/c1-18-7-5-10-21(15-18)27-14-12-26-23(27)22-16-19-17-28(20-8-3-2-4-9-20)24(30)25(19)11-6-13-29(22)25/h2-5,7-10,12,14-15,19,22H,6,11,13,16-17H2,1H3/t19-,22-,25-/m0/s1
• InChIKey: BDJYBDGDQKYWMS-JTJYXVOQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[1-(3-methylphenyl)-1H-imidazol-2-yl]-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[1-(3-methylphenyl)imidazol-2-yl]-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[1-(3-methylphenyl)-1H-imidazol-2-yl]-2-phenylhexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1150877
• LogD (pH = 7.4): 3.6204298
• Log P: 3.8406396
• 摩尔折射率: 126.9726 cm^3
• 极化性: 45.903633 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -4.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3