2-methyl-6-{[(2S,5R)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}quinoline

• ChemBase编号: 833707
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: n1c2c(cc(C[C@H]3O[C@@H](CN4CCN(CC4)C)CC3)cc2)ccc1C
• Canonical SMILES: CN1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C21H29N3O/c1-16-3-5-18-13-17(4-8-21(18)22-16)14-19-6-7-20(25-19)15-24-11-9-23(2)10-12-24/h3-5,8,13,19-20H,6-7,9-12,14-15H2,1-2H3/t19-,20+/m0/s1
• InChIKey: WXVGWHDHQFBGRH-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[(2S,5R)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}quinoline
• IUPAC传统名: 2-methyl-6-{[(2S,5R)-5-[(4-methylpiperazin-1-yl)methyl]oxolan-2-yl]methyl}quinoline
• 别名: 2-methyl-6-({(2S*,5R*)-5-[(4-methylpiperazin-1-yl)methyl]tetrahydrofuran-2-yl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13323392
• LogD (pH = 7.4): 1.8035505
• Log P: 2.8178043
• 摩尔折射率: 101.8435 cm^3
• 极化性: 41.23192 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.17
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4