3-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 651374
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCN(CC2(CO)CCOCC2)C)c2c(CCC1)cccc2
• Canonical SMILES: OCC1(CCOCC1)CN(CCC(=O)N1CCCc2c1cccc2)C
• InChI: InChI=1S/C20H30N2O3/c1-21(15-20(16-23)9-13-25-14-10-20)12-8-19(24)22-11-4-6-17-5-2-3-7-18(17)22/h2-3,5,7,23H,4,6,8-16H2,1H3
• InChIKey: KSRCUCZEXQHJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)propan-1-one
• 别名: (4-{[[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.06342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1397562
• LogD (pH = 7.4): -0.7551088
• Log P: 1.2070072
• 摩尔折射率: 99.5422 cm^3
• 极化性: 38.683582 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.35
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6