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

• ChemBase编号: 776579
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)CC(C1)NCc1n(ccn1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NCc1nccn1C
• InChI: InChI=1S/C18H22N4O/c1-21-7-6-19-17(21)11-20-15-10-18(23)22(12-15)16-8-13-4-2-3-5-14(13)9-16/h2-7,15-16,20H,8-12H2,1H3
• InChIKey: NDYZBHJHKHZKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(1-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(1-methylimidazol-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[(1-methyl-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): -0.3301836
• LogD (pH = 7.4): 0.9247702
• Log P: 1.0664047
• 摩尔折射率: 88.9327 cm^3
• 极化性: 34.501274 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4