(5S,9aS,9bS)-5-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 858465
• 分子式: C26H29FN4O2
• 平均质量: 448.5324632
• 单一同位素质量: 448.22745441
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C)C
• InChI: InChI=1S/C26H29FN4O2/c1-16-5-10-22(33-16)15-29-14-19-13-23(30-12-4-11-26(19,30)25(29)32)24-17(2)28-31(18(24)3)21-8-6-20(27)7-9-21/h5-10,19,23H,4,11-15H2,1-3H3/t19-,23-,26-/m0/s1
• InChIKey: YWVZMXCGZCOSIJ-CZZAQMAHSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-[(5-methyl-2-furyl)methyl]hexahydro-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): 0.56538725
• LogD (pH = 7.4): 2.3394904
• Log P: 3.2244728
• 摩尔折射率: 125.2758 cm^3
• 极化性: 47.76982 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.39
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4