1-[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 456637
• 分子式: C15H23N5O4
• 平均质量: 337.37422
• 单一同位素质量: 337.17500424
• SMILES: N1(c2cc(ncn2)O)CC(CN(C(=O)CCN2OCCC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc(c1)O)C(=O)CCN1CCCO1
• InChI: InChI=1S/C15H23N5O4/c21-12-9-18(13-8-14(22)17-11-16-13)5-6-19(10-12)15(23)2-4-20-3-1-7-24-20/h8,11-12,21H,1-7,9-10H2,(H,16,17,22)
• InChIKey: HJHZQSPGHUYSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 1-(6-hydroxypyrimidin-4-yl)-4-(3-isoxazolidin-2-ylpropanoyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.8839387
• LogD (pH = 7.4): -0.88319945
• Log P: -0.8831809
• 摩尔折射率: 88.0196 cm^3
• 极化性: 33.237587 Å^3
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.079339

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.99
• LOG S: -0.42
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 4