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

• ChemBase编号: 702124
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1cc(c(cc1)O)OC)Cc1c(C)cccc1
• Canonical SMILES: COc1cc(/C=C/[C@@H]2C[C@@H]3[C@]4(N2CCC4)C(=O)N(C3)Cc2ccccc2C)ccc1O
• InChI: InChI=1S/C26H30N2O3/c1-18-6-3-4-7-20(18)16-27-17-21-15-22(28-13-5-12-26(21,28)25(27)30)10-8-19-9-11-23(29)24(14-19)31-2/h3-4,6-11,14,21-22,29H,5,12-13,15-17H2,1-2H3/b10-8+/t21-,22+,26-/m0/s1
• InChIKey: MPLJXJCXOQOECT-XLOVMUMPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.99868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3220359
• LogD (pH = 7.4): 3.0906403
• Log P: 3.940753
• 摩尔折射率: 123.2198 cm^3
• 极化性: 47.29097 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.45
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4