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

• ChemBase编号: 422760
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)O)OC)Cc1cc(OC)ccc1)CCC2
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C24H28N2O4/c1-29-19-6-3-5-16(11-19)14-25-15-18-13-20(17-7-8-21(27)22(12-17)30-2)26-10-4-9-24(18,26)23(25)28/h3,5-8,11-12,18,20,27H,4,9-10,13-15H2,1-2H3/t18-,20-,24-/m0/s1
• InChIKey: IYOAEJZYQVVOHF-WXVUKLJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.93381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16874474
• LogD (pH = 7.4): 1.9413579
• Log P: 2.676485
• 摩尔折射率: 114.3232 cm^3
• 极化性: 44.52152 Å^3
• 极化表面积: 62.24 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: 2.77
• LOG S: -3.02
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3