[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methylquinolin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase编号: 722356
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(c2c3c(nc(c2)C)cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C22H32N4O/c1-3-24-8-10-25(11-9-24)13-18-14-26(15-19(18)16-27)22-12-17(2)23-21-7-5-4-6-20(21)22/h4-7,12,18-19,27H,3,8-11,13-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: BJQGJCKZJMGJJN-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methylquinolin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methylquinolin-4-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(2-methylquinolin-4-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.230069
• LogD (pH = 7.4): -0.9480187
• Log P: 1.628488
• 摩尔折射率: 111.6689 cm^3
• 极化性: 44.196922 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.08
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5