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

• ChemBase编号: 712128
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C23H34N4O2/c1-3-25-8-10-26(11-9-25)14-20-15-27(16-21(20)17-28)13-19-12-18-6-4-5-7-22(18)24(2)23(19)29/h4-7,12,20-21,28H,3,8-11,13-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: HUOYAHLKLAEVLN-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(3S,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1-methylquinolin-2-one
• 别名: 3-{[(3S*,4R*)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)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): -5.4825335
• LogD (pH = 7.4): -2.2975235
• Log P: 0.5429077
• 摩尔折射率: 118.9232 cm^3
• 极化性: 45.679604 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.82
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 6