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

• ChemBase编号: 420617
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: [C@]123C(=O)N(C[C@@H]2C[C@H](N1CCC3)/C=C/c1cc(c(cc1)O)OC)Cc1oc(cc1)C
• Canonical SMILES: COc1cc(/C=C/[C@@H]2C[C@@H]3[C@]4(N2CCC4)C(=O)N(C3)Cc2ccc(o2)C)ccc1O
• InChI: InChI=1S/C24H28N2O4/c1-16-4-8-20(30-16)15-25-14-18-13-19(26-11-3-10-24(18,26)23(25)28)7-5-17-6-9-21(27)22(12-17)29-2/h4-9,12,18-19,27H,3,10-11,13-15H2,1-2H3/b7-5+/t18-,19+,24-/m0/s1
• InChIKey: UOXSWFLNWOGCLO-LLDIVWLWSA-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-[(5-methylfuran-2-yl)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-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)vinyl]-2-[(5-methyl-2-furyl)methyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 9.992812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37532562
• LogD (pH = 7.4): 2.1347332
• Log P: 2.8136997
• 摩尔折射率: 115.7192 cm^3
• 极化性: 44.15487 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.01
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4