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

• ChemBase编号: 357688
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)C)CCC2
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C)C
• InChI: InChI=1S/C21H25FN4O/c1-13-19(14(2)26(23-13)17-7-5-16(22)6-8-17)18-11-15-12-24(3)20(27)21(15)9-4-10-25(18)21/h5-8,15,18H,4,9-12H2,1-3H3/t15-,18-,21-/m0/s1
• InChIKey: LYAKLGYXDNGULS-XERREHJYSA-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-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-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-methylhexahydro-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): -0.72700477
• LogD (pH = 7.4): 1.0001385
• Log P: 2.2401915
• 摩尔折射率: 103.1226 cm^3
• 极化性: 39.54353 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.64
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2