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

• ChemBase编号: 376200
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2c(C)cccc2)CCC3)c(n(nc1)C)C
• Canonical SMILES: Cc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnn(c1C)C
• InChI: InChI=1S/C22H28N4O/c1-15-7-4-5-8-17(15)13-25-14-18-11-20(19-12-23-24(3)16(19)2)26-10-6-9-22(18,26)21(25)27/h4-5,7-8,12,18,20H,6,9-11,13-14H2,1-3H3/t18-,20-,22-/m0/s1
• InChIKey: XHLVCZQUZSZXLL-VCOUNFBDSA-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-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1,5-dimethylpyrazol-4-yl)-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1,5-dimethyl-1H-pyrazol-4-yl)-2-(2-methylbenzyl)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): -0.27766082
• LogD (pH = 7.4): 1.482943
• Log P: 2.5460556
• 摩尔折射率: 118.5102 cm^3
• 极化性: 40.977345 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: 2.45
• LOG S: -3.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3