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

• ChemBase编号: 774461
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)C)CCC3)c(nn(c1)c1ccccc1)c1ccccc1
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H26N4O/c1-27-16-19-15-22(28-14-8-13-25(19,28)24(27)30)21-17-29(20-11-6-3-7-12-20)26-23(21)18-9-4-2-5-10-18/h2-7,9-12,17,19,22H,8,13-16H2,1H3/t19-,22-,25-/m0/s1
• InChIKey: NNZRJTRSEXPFJN-JTJYXVOQSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1,3-diphenyl-1H-pyrazol-4-yl)-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1,3-diphenylpyrazol-4-yl)-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1,3-diphenyl-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): 0.66835046
• LogD (pH = 7.4): 2.3168917
• Log P: 3.7996337
• 摩尔折射率: 117.9292 cm^3
• 极化性: 47.381203 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: 4.04
• LOG S: -4.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3