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

• ChemBase编号: 393149
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)c1ccc(cc1)C)C)CCC2
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C
• InChI: InChI=1S/C20H24N4O/c1-14-4-6-17(7-5-14)24-12-15(11-21-24)18-10-16-13-22(2)19(25)20(16)8-3-9-23(18)20/h4-7,11-12,16,18H,3,8-10,13H2,1-2H3/t16-,18-,20-/m0/s1
• InChIKey: NLXKSMUGYVPYAP-QRFRQXIXSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-2-methyl-5-[1-(4-methylphenyl)-1H-pyrazol-4-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-methyl-5-[1-(4-methylphenyl)pyrazol-4-yl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-methyl-5-[1-(4-methylphenyl)-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): -0.42166245
• LogD (pH = 7.4): 1.3509709
• Log P: 2.2799795
• 摩尔折射率: 98.2062 cm^3
• 极化性: 38.13237 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: 2.74
• LOG S: -3.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2