2,8-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]quinoline-4-carboxamide

• ChemBase编号: 740454
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N[C@@H]1[C@@H](N2CCN(CC2)C)COC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1NC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C21H28N4O2/c1-14-5-4-6-16-17(11-15(2)22-20(14)16)21(26)23-18-12-27-13-19(18)25-9-7-24(3)8-10-25/h4-6,11,18-19H,7-10,12-13H2,1-3H3,(H,23,26)/t18-,19-/m0/s1
• InChIKey: ANNNDBHFUBQHEA-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.302166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6762236
• LogD (pH = 7.4): 1.0614295
• Log P: 1.6168061
• 摩尔折射率: 106.0712 cm^3
• 极化性: 42.176514 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.38
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3