[(3R,4R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 725113
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C22H29FN4O2/c1-15-9-20(19-4-3-18(23)10-21(19)24-15)22(29)27-12-16(17(13-27)14-28)11-26-7-5-25(2)6-8-26/h3-4,9-10,16-17,28H,5-8,11-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: RYUDQNKADYYXOC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(7-fluoro-2-methylquinoline-4-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(7-fluoro-2-methylquinolin-4-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2715628
• LogD (pH = 7.4): -0.5177006
• Log P: 0.6043305
• 摩尔折射率: 111.5799 cm^3
• 极化性: 43.664265 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.97
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4