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

• ChemBase编号: 467733
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)c2ccccc2)CCC3)c(n(nc1)C)C
• Canonical SMILES: O=C1N(C[C@H]2[C@]31CCCN3[C@@H](C2)c1cnn(c1C)C)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-14-17(12-21-22(14)2)18-11-15-13-23(16-7-4-3-5-8-16)19(25)20(15)9-6-10-24(18)20/h3-5,7-8,12,15,18H,6,9-11,13H2,1-2H3/t15-,18-,20-/m0/s1
• InChIKey: XBIVDGGHOYWWHH-QSFXBCCZSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1,5-dimethyl-1H-pyrazol-4-yl)-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1,5-dimethylpyrazol-4-yl)-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1,5-dimethyl-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): -0.7203148
• LogD (pH = 7.4): 1.0529898
• Log P: 1.9661194
• 摩尔折射率: 108.634 cm^3
• 极化性: 37.360126 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: 2.55
• LOG S: -3.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2