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

• ChemBase编号: 356638
• 分子式: C27H30N4O
• 平均质量: 426.5533
• 单一同位素质量: 426.2419616
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2c(C)cccc2)CCC3)c(nn(c1)C)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C27H30N4O/c1-19-9-6-7-12-21(19)16-30-17-22-15-24(31-14-8-13-27(22,31)26(30)32)23-18-29(2)28-25(23)20-10-4-3-5-11-20/h3-7,9-12,18,22,24H,8,13-17H2,1-2H3/t22-,24-,27-/m0/s1
• InChIKey: DTXAXMOJMCSHIW-DPPGTGKWSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1-methyl-3-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methylbenzyl)-5-(1-methyl-3-phenyl-1H-pyrazol-4-yl)hexahydro-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): 1.267999
• LogD (pH = 7.4): 2.9292326
• Log P: 4.37957
• 摩尔折射率: 138.1247 cm^3
• 极化性: 50.208927 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4