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

• ChemBase编号: 706028
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(c(c1)C)O)C)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C18H24N2O2/c1-11-7-13(8-12(2)16(11)21)15-9-14-10-19(3)17(22)18(14)5-4-6-20(15)18/h7-8,14-15,21H,4-6,9-10H2,1-3H3/t14-,15-,18-/m0/s1
• InChIKey: PERUSNGDOJZJCR-MPGHIAIKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.227823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7240838
• LogD (pH = 7.4): 0.9258456
• Log P: 2.1636615
• 摩尔折射率: 86.8666 cm^3
• 极化性: 33.421947 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1