[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 645907
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1c2c(nccc2)c(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C22H32N4O/c1-17-5-6-18(21-4-3-7-23-22(17)21)12-26-14-19(20(15-26)16-27)13-25-10-8-24(2)9-11-25/h3-7,19-20,27H,8-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: JJELMAIFUBFMMD-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(8-methylquinolin-5-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4793215
• LogD (pH = 7.4): -1.6545681
• Log P: 1.487084
• 摩尔折射率: 111.4841 cm^3
• 极化性: 44.603706 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.2
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5