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

• ChemBase编号: 358330
• 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](c4cn(nc4)c4ccc(cc4)C)C[C@H]2CN1c1ccccc1)CCC3
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C25H26N4O/c1-18-8-10-22(11-9-18)29-16-19(15-26-29)23-14-20-17-27(21-6-3-2-4-7-21)24(30)25(20)12-5-13-28(23)25/h2-4,6-11,15-16,20,23H,5,12-14,17H2,1H3/t20-,23-,25-/m0/s1
• InChIKey: LTBFAEFQAIFDLP-OPHFCASCSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[1-(4-methylphenyl)-1H-pyrazol-4-yl]-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[1-(4-methylphenyl)pyrazol-4-yl]-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[1-(4-methylphenyl)-1H-pyrazol-4-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): 1.4580756
• LogD (pH = 7.4): 3.2236404
• Log P: 3.937938
• 摩尔折射率: 117.9838 cm^3
• 极化性: 45.89169 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: 4.77
• LOG S: -5.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3