1-[4-(2,3-dihydro-1H-indene-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 855760
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C17H22N2O3/c1-12(20)18-7-8-19(11-16(21)10-18)17(22)15-6-5-13-3-2-4-14(13)9-15/h5-6,9,16,21H,2-4,7-8,10-11H2,1H3
• InChIKey: WHLKZDIEJUJAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-indene-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-indene-5-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-(2,3-dihydro-1H-inden-5-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 14.477723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72260255
• LogD (pH = 7.4): 0.7226027
• Log P: 0.7226028
• 摩尔折射率: 84.0948 cm^3
• 极化性: 31.809063 Å^3
• 极化表面积: 60.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.84
• 极化表面积: 60.85 Å^2