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

• ChemBase编号: 332081
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CC2Cc3c(C2)cccc3)CC(CN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC(C1)O)C(=O)CC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O3/c21-8-7-19-5-6-20(13-17(22)12-19)18(23)11-14-9-15-3-1-2-4-16(15)10-14/h1-4,14,17,21-22H,5-13H2
• InChIKey: XQDGZLFPHQOTKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3936797
• LogD (pH = 7.4): 0.22711495
• Log P: 0.5593695
• 摩尔折射率: 89.6747 cm^3
• 极化性: 34.94155 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.8
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4