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

• ChemBase编号: 448711
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: c1(nc2c(cc1CNC1CC1)cc1c(c2)CCC1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nc2cc3CCCc3cc2cc1CNC1CC1
• InChI: InChI=1S/C20H25N3O/c1-2-14-10-16-11-17(13-21-18-4-5-18)20(23-6-8-24-9-7-23)22-19(16)12-15(14)3-1/h10-12,18,21H,1-9,13H2
• InChIKey: QDVRIGBLPUPSCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6211009
• LogD (pH = 7.4): 2.1688547
• Log P: 3.6465003
• 摩尔折射率: 97.1363 cm^3
• 极化性: 38.23432 Å^3
• 极化表面积: 37.39 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: 3.53
• LOG S: -4.16
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 4