2-(2,3-dihydro-1H-isoindol-2-yl)-1-[6-hydroxy-4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 372933
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)CN2Cc3c(C2)cccc3)CC(CN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC(C1)O)C(=O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H25N3O3/c21-8-7-18-5-6-20(12-16(22)11-18)17(23)13-19-9-14-3-1-2-4-15(14)10-19/h1-4,16,21-22H,5-13H2
• InChIKey: FAZGYMIKFOIWPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.221561
• LogD (pH = 7.4): -1.0274562
• Log P: -0.68905467
• 摩尔折射率: 89.1604 cm^3
• 极化性: 34.62613 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.84
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4