2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 674415
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CN2CC(CN(C(=O)C)CC2)O)c2c(cc(cc2)C)CCC1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C19H27N3O3/c1-14-5-6-18-16(10-14)4-3-7-22(18)19(25)13-20-8-9-21(15(2)23)12-17(24)11-20/h5-6,10,17,24H,3-4,7-9,11-13H2,1-2H3
• InChIKey: NPBBJOVAGWPNKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: 1-acetyl-4-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2866842
• LogD (pH = 7.4): 0.3869669
• Log P: 0.40807828
• 摩尔折射率: 96.7015 cm^3
• 极化性: 37.289272 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.45
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2