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

• ChemBase编号: 493308
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1cc(c(cc1)O)OC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C26H30N2O4/c1-31-22-9-5-19(6-10-22)16-27-17-20-15-21(28-13-3-12-26(20,28)25(27)30)8-4-18-7-11-23(29)24(14-18)32-2/h4-11,14,20-21,29H,3,12-13,15-17H2,1-2H3/b8-4+/t20-,21+,26-/m0/s1
• InChIKey: BNERUFWKODKFPF-WIGUDTQDSA-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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)vinyl]-2-(4-methoxybenzyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 9.998405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66043574
• LogD (pH = 7.4): 2.429791
• Log P: 3.2716687
• 摩尔折射率: 124.6418 cm^3
• 极化性: 48.03826 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.96
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4