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

• ChemBase编号: 582435
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(c(c1)C)O)C)Cc1c(C)cccc1)CCC2
• Canonical SMILES: Cc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C25H30N2O2/c1-16-7-4-5-8-19(16)14-26-15-21-13-22(20-11-17(2)23(28)18(3)12-20)27-10-6-9-25(21,27)24(26)29/h4-5,7-8,11-12,21-22,28H,6,9-10,13-15H2,1-3H3/t21-,22-,25-/m0/s1
• InChIKey: DCXLOBYNSDXKDP-HWBMXIPRSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(4-hydroxy-3,5-dimethylphenyl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(4-hydroxy-3,5-dimethylphenyl)-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(4-hydroxy-3,5-dimethylphenyl)-2-(2-methylbenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 10.224357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5595454
• LogD (pH = 7.4): 3.236869
• Log P: 4.4063373
• 摩尔折射率: 116.5204 cm^3
• 极化性: 44.78992 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.14
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3