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

• ChemBase编号: 371493
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(OCc3ccccc3)cc1)C)CCC2
• Canonical SMILES: CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-24-15-19-14-21(25-13-5-12-23(19,25)22(24)26)18-8-10-20(11-9-18)27-16-17-6-3-2-4-7-17/h2-4,6-11,19,21H,5,12-16H2,1H3/t19-,21-,23-/m0/s1
• InChIKey: IINMVODZNQBPPW-RRPUWOKSSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-[4-(benzyloxy)phenyl]-2-methyl-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-[4-(benzyloxy)phenyl]-2-methyl-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-[4-(benzyloxy)phenyl]-2-methylhexahydro-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): 0.20613039
• LogD (pH = 7.4): 1.904459
• Log P: 3.2475414
• 摩尔折射率: 105.8791 cm^3
• 极化性: 41.40573 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4