1-{2-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 490505
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C16H22N4O3/c21-14-10-18(13-3-5-17-6-4-13)8-9-20(11-14)16(23)12-19-7-1-2-15(19)22/h3-6,14,21H,1-2,7-12H2
• InChIKey: GWAPQEKICHHEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[6-hydroxy-4-(pyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-[2-(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-2-oxoethyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.483227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3301728
• LogD (pH = 7.4): -2.178573
• Log P: -1.347308
• 摩尔折射率: 85.209 cm^3
• 极化性: 32.453056 Å^3
• 极化表面积: 76.98 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: -1.35
• LOG S: -1.68
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 3