1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-3-(2,3-dihydro-1H-isoindol-2-yl)propan-1-one

• ChemBase编号: 768196
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CCN2Cc3c(C2)cccc3)CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H25N3O3/c1-14(22)20-8-9-21(13-17(23)12-20)18(24)6-7-19-10-15-4-2-3-5-16(15)11-19/h2-5,17,23H,6-13H2,1H3
• InChIKey: AZVPILJKOABXGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-3-(2,3-dihydro-1H-isoindol-2-yl)propan-1-one
• IUPAC传统名: 1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one
• 别名: 1-acetyl-4-[3-(1,3-dihydro-2H-isoindol-2-yl)propanoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.478341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9616892
• LogD (pH = 7.4): -1.2027167
• Log P: -0.53504556
• 摩尔折射率: 91.8387 cm^3
• 极化性: 35.53485 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.92
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3