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

• ChemBase编号: 357562
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: C1(=O)[C@@]23N([C@H](c4n(c5ccc(cc5)OC)ccn4)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: COc1ccc(cc1)n1ccnc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C25H26N4O2/c1-31-21-10-8-20(9-11-21)27-15-13-26-23(27)22-16-18-17-28(19-6-3-2-4-7-19)24(30)25(18)12-5-14-29(22)25/h2-4,6-11,13,15,18,22H,5,12,14,16-17H2,1H3/t18-,22-,25-/m0/s1
• InChIKey: PVJSCVSYDXNGQK-PZGSVQSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 46.637558 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5448636
• LogD (pH = 7.4): 2.9878194
• Log P: 3.169547
• 摩尔折射率: 128.3946 cm^3

Provided by Chembridge

• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.08