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

• ChemBase编号: 450972
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(c(cc1)OC)O)Cc1c(C)cccc1)CCC2
• Canonical SMILES: COc1ccc(cc1O)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C24H28N2O3/c1-16-6-3-4-7-18(16)14-25-15-19-13-20(17-8-9-22(29-2)21(27)12-17)26-11-5-10-24(19,26)23(25)28/h3-4,6-9,12,19-20,27H,5,10-11,13-15H2,1-2H3/t19-,20-,24-/m0/s1
• InChIKey: JVBRINBRDHIOOH-SKPFHBQLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.84865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0126725
• LogD (pH = 7.4): 2.7720437
• Log P: 3.3574045
• 摩尔折射率: 112.9012 cm^3
• 极化性: 43.76812 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.4
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3