1-[2-({4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 511154
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C1(=O)N(CCNc2nc3c(cc4c(c3)CCC4)c(c2)C)CCN1
• Canonical SMILES: O=C1NCCN1CCNc1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C18H22N4O/c1-12-9-17(19-5-7-22-8-6-20-18(22)23)21-16-11-14-4-2-3-13(14)10-15(12)16/h9-11H,2-8H2,1H3,(H,19,21)(H,20,23)
• InChIKey: LHRAGBYTKKJZOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}amino)ethyl]imidazolidin-2-one
• 别名: 1-{2-[(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)amino]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.013598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2058241
• LogD (pH = 7.4): 2.472982
• Log P: 2.6833875
• 摩尔折射率: 92.3037 cm^3
• 极化性: 35.30274 Å^3
• 极化表面积: 57.26 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: 2
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.28
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4