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

• ChemBase编号: 699352
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)CC(CN(CC1)C)O
• Canonical SMILES: OC1CN(C)CCN(C1)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H25N3O2/c1-18-8-9-20(12-16(21)11-18)17(22)13-19-7-6-14-4-2-3-5-15(14)10-19/h2-5,16,21H,6-13H2,1H3
• InChIKey: SRHIDPVQSDIGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(6-hydroxy-4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-4-methyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.497815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0304065
• LogD (pH = 7.4): -0.22684929
• Log P: 0.28970855
• 摩尔折射率: 87.6231 cm^3
• 极化性: 33.92631 Å^3
• 极化表面积: 47.02 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: 1.17
• LOG S: -2.41
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2