N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclohexanecarboxamide

• ChemBase编号: 473417
• 分子式: C26H38N4O
• 平均质量: 422.60612
• 单一同位素质量: 422.30456186
• SMILES: c1(c(nc2c(c1)cc1c(c2)CCC1)N(C)C)CN(C(=O)C1CCCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)C1CCCCC1)Cc1cc2cc3CCCc3cc2nc1N(C)C)C
• InChI: InChI=1S/C26H38N4O/c1-28(2)13-14-30(26(31)19-9-6-5-7-10-19)18-23-16-22-15-20-11-8-12-21(20)17-24(22)27-25(23)29(3)4/h15-17,19H,5-14,18H2,1-4H3
• InChIKey: MJFSPCCZJQQUPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclohexanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclohexanecarboxamide
• 别名: N-{[2-(dimethylamino)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6866097
• LogD (pH = 7.4): 4.0259337
• Log P: 5.1415253
• 摩尔折射率: 129.6378 cm^3
• 极化性: 50.54106 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.72
• LOG S: -4.08
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5