{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}(thiophen-2-ylmethyl)amine

• ChemBase编号: 818336
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c1(nc2c(cc1CNCc1sccc1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nc2cc3CCCc3cc2cc1CNCc1cccs1
• InChI: InChI=1S/C22H25N3OS/c1-3-16-11-18-12-19(14-23-15-20-5-2-10-27-20)22(25-6-8-26-9-7-25)24-21(18)13-17(16)4-1/h2,5,10-13,23H,1,3-4,6-9,14-15H2
• InChIKey: XUNIFSPPYZRYTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}(thiophen-2-ylmethyl)amine
• IUPAC传统名: {[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}(thiophen-2-ylmethyl)amine
• 别名: 1-[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2044466
• LogD (pH = 7.4): 3.9617522
• Log P: 4.81829
• 摩尔折射率: 111.4276 cm^3
• 极化性: 43.506615 Å^3
• 极化表面积: 37.39 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: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.95
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5