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

• ChemBase编号: 675802
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)C)Cc1c(C)cccc1)CCC2
• Canonical SMILES: Cn1ncc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C21H26N4O/c1-15-6-3-4-7-16(15)13-24-14-18-10-19(17-11-22-23(2)12-17)25-9-5-8-21(18,25)20(24)26/h3-4,6-7,11-12,18-19H,5,8-10,13-14H2,1-2H3/t18-,19-,21-/m0/s1
• InChIKey: ZBBAWJBDQVMGAM-ZJOUEHCJSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-methyl-1H-pyrazol-4-yl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-2-(2-methylbenzyl)-5-(1-methyl-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): -0.30204397
• LogD (pH = 7.4): 1.4720608
• Log P: 2.3464942
• 摩尔折射率: 113.3605 cm^3
• 极化性: 39.213993 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: 2.23
• LOG S: -2.96
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3