(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-5-[2-(prop-2-en-1-yloxy)phenyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 646317
• 分子式: C26H30N2O2
• 平均质量: 402.5286
• 单一同位素质量: 402.23072821
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c(OCC=C)cccc1)Cc1c(C)cccc1)CCC2
• Canonical SMILES: C=CCOc1ccccc1[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C26H30N2O2/c1-3-15-30-24-12-7-6-11-22(24)23-16-21-18-27(17-20-10-5-4-9-19(20)2)25(29)26(21)13-8-14-28(23)26/h3-7,9-12,21,23H,1,8,13-18H2,2H3/t21-,23-,26-/m0/s1
• InChIKey: VOPODBDXYODUDU-KJOQGJGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7095435
• LogD (pH = 7.4): 3.4756234
• Log P: 4.492213
• 摩尔折射率: 120.083 cm^3
• 极化性: 46.625397 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -4.01
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6