N-(2-methanesulfonylethyl)-4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-amine

• ChemBase编号: 784016
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: S(=O)(=O)(CCNc1nc2c(cc3c(c2)CCC3)c(c1)C)C
• Canonical SMILES: Cc1cc(NCCS(=O)(=O)C)nc2c1cc1CCCc1c2
• InChI: InChI=1S/C16H20N2O2S/c1-11-8-16(17-6-7-21(2,19)20)18-15-10-13-5-3-4-12(13)9-14(11)15/h8-10H,3-7H2,1-2H3,(H,17,18)
• InChIKey: HFCSPNJAXHYVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonylethyl)-4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-amine
• IUPAC传统名: N-(2-methanesulfonylethyl)-4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-amine
• 别名: 4-methyl-N-[2-(methylsulfonyl)ethyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0185051
• LogD (pH = 7.4): 2.24328
• Log P: 2.3989356
• 摩尔折射率: 86.4764 cm^3
• 极化性: 34.171627 Å^3
• 极化表面积: 59.06 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.9
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 4