4-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 483508
• 分子式: C16H24N4O5
• 平均质量: 352.38556
• 单一同位素质量: 352.17466989
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C16H24N4O5/c21-13-7-12(15(23)18-17-13)8-14(22)20-5-6-25-11-16(24,10-20)9-19-3-1-2-4-19/h7,24H,1-6,8-11H2,(H,17,21)(H,18,23)
• InChIKey: NOICEUZXQDNGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.185326
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.795986
• LogD (pH = 7.4): -4.245959
• Log P: -2.829847
• 摩尔折射率: 89.3772 cm^3
• 极化性: 34.371857 Å^3
• 极化表面积: 111.21 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: 6
• 质子供体: 3
• Log P: -0.33
• LOG S: -0.89
• 极化表面积: 118.73 Å^2
• 可自由旋转的化学键: 4