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

• ChemBase编号: 766130
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)c2ccccc2)CCC3)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-3-25-15(2)18(13-22-25)19-12-16-14-23(17-8-5-4-6-9-17)20(26)21(16)10-7-11-24(19)21/h4-6,8-9,13,16,19H,3,7,10-12,14H2,1-2H3/t16-,19-,21-/m0/s1
• InChIKey: PZHNGORZKIBURX-LRQRDZAKSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1-ethyl-5-methylpyrazol-4-yl)-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1-ethyl-5-methyl-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): -0.30049473
• LogD (pH = 7.4): 1.4736019
• Log P: 2.3229275
• 摩尔折射率: 113.3826 cm^3
• 极化性: 39.20226 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: 3.08
• LOG S: -3.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2