3-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 769597
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C22H32N4O2/c1-23-7-9-25(10-8-23)13-19-14-26(15-20(19)16-27)12-18-11-17-5-3-4-6-21(17)24(2)22(18)28/h3-6,11,19-20,27H,7-10,12-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: IXISFRAUXVMAJL-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3R,4S)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methyl}-1-methylquinolin-2-one
• 别名: 3-({(3R*,4S*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}methyl)-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.6133194
• LogD (pH = 7.4): -2.4319966
• Log P: 0.18609974
• 摩尔折射率: 114.1746 cm^3
• 极化性: 43.836098 Å^3
• 极化表面积: 50.26 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: 0.3
• LOG S: -3.57
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 5