1-(2,3-dihydro-1H-inden-2-yl)-4-{[(1-ethyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 598332
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)CC(C1)NCc1n(ccn1)CC)C1Cc2c(C1)cccc2
• Canonical SMILES: CCn1ccnc1CNC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O/c1-2-22-8-7-20-18(22)12-21-16-11-19(24)23(13-16)17-9-14-5-3-4-6-15(14)10-17/h3-8,16-17,21H,2,9-13H2,1H3
• InChIKey: OOGWDJOEXWANGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(1-ethyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(1-ethylimidazol-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(1-ethyl-1H-imidazol-2-yl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.027041363
• LogD (pH = 7.4): 1.2831476
• Log P: 1.4232126
• 摩尔折射率: 93.6813 cm^3
• 极化性: 36.343468 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4