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

• ChemBase编号: 547160
• 分子式: C26H28N4O
• 平均质量: 412.52672
• 单一同位素质量: 412.22631154
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1c1ccccc1)c1cc(n2nc(cc2C)C)ccc1)CCC3
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)c1ccccc1
• InChI: InChI=1S/C26H28N4O/c1-18-14-19(2)30(27-18)23-11-6-8-20(15-23)24-16-21-17-28(22-9-4-3-5-10-22)25(31)26(21)12-7-13-29(24)26/h3-6,8-11,14-15,21,24H,7,12-13,16-17H2,1-2H3/t21-,24-,26-/m0/s1
• InChIKey: BYKSMTCORMTLPG-CVJWPJSTSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-phenyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-2-phenyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-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): 0.71893156
• LogD (pH = 7.4): 2.4208426
• Log P: 3.755448
• 摩尔折射率: 122.6838 cm^3
• 极化性: 47.654976 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: 4.81
• LOG S: -5.63
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3