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

• ChemBase编号: 665730
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C1(=O)[C@@]23N([C@H](c4n(ccn4)CC)C[C@H]2CN1c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)N1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1nccn1CC
• InChI: InChI=1S/C21H26N4O2/c1-3-23-11-9-22-19(23)18-12-15-14-24(16-6-4-7-17(13-16)27-2)20(26)21(15)8-5-10-25(18)21/h4,6-7,9,11,13,15,18H,3,5,8,10,12,14H2,1-2H3/t15-,18-,21-/m0/s1
• InChIKey: PLIFLZLMSFCPBI-XERREHJYSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(1-ethyl-1H-imidazol-2-yl)-2-(3-methoxyphenyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(1-ethylimidazol-2-yl)-2-(3-methoxyphenyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(1-ethyl-1H-imidazol-2-yl)-2-(3-methoxyphenyl)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): 0.334551
• LogD (pH = 7.4): 1.716535
• Log P: 1.8683965
• 摩尔折射率: 103.0463 cm^3
• 极化性: 39.9656 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.82
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2