(4S)-3-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase编号: 410633
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N1CCC(c2nc(on2)C)CC1
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N1CCC(CC1)c1noc(n1)C)C
• InChI: InChI=1S/C16H24N4O4/c1-10(2)13-9-23-16(22)20(13)8-14(21)19-6-4-12(5-7-19)15-17-11(3)24-18-15/h10,12-13H,4-9H2,1-3H3/t13-/m1/s1
• InChIKey: KVIVQHLMMHGKGX-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-4-isopropyl-3-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: (4S)-4-isopropyl-3-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.376009
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1727256
• LogD (pH = 7.4): 1.1727257
• Log P: 1.1727257
• 摩尔折射率: 86.5059 cm^3
• 极化性: 32.91932 Å^3
• 极化表面积: 88.77 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: 0
• Log P: 0.85
• LOG S: -2.38
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4