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

• ChemBase编号: 494407
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(N(C)C)cc1)Cc1ccc(cc1)OC)CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C25H31N3O2/c1-26(2)21-9-7-19(8-10-21)23-15-20-17-27(16-18-5-11-22(30-3)12-6-18)24(29)25(20)13-4-14-28(23)25/h5-12,20,23H,4,13-17H2,1-3H3/t20-,23-,25-/m0/s1
• InChIKey: FREKFVAKFMLVJD-OPHFCASCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14414571
• LogD (pH = 7.4): 1.7538522
• Log P: 3.3555853
• 摩尔折射率: 120.3077 cm^3
• 极化性: 46.227314 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.66
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3