tert-butyl N-[(1S)-2-methyl-1-(5-{[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)propyl]carbamate

• ChemBase编号: 121982
• 分子式: C17H25N5O5S
• 平均质量: 411.4759
• 单一同位素质量: 411.15763993
• SMILES: c1(oc(nn1)SCc1c(=O)[nH]c(=O)[nH]c1C)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1nnc(o1)SCc1c(C)[nH]c(=O)[nH]c1=O)C(C)C
• InChI: InChI=1S/C17H25N5O5S/c1-8(2)11(19-15(25)27-17(4,5)6)13-21-22-16(26-13)28-7-10-9(3)18-14(24)20-12(10)23/h8,11H,7H2,1-6H3,(H,19,25)(H2,18,20,23,24)/t11-/m0/s1
• InChIKey: PDUDBKAQMNRNBT-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-2-methyl-1-(5-{[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)propyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-2-methyl-1-(5-{[(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)propyl]carbamate
• 别名: (S)-tert-butyl (2-methyl-1-(5-(((6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl)thio)-1,3,4-oxadiazol-2-yl)propyl)carbamate

登记号

• PubChem SID: 162216335
• PubChem CID: 662707

理论计算性质

• Acid pKa: 9.948132
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2907892
• LogD (pH = 7.4): 1.2895912
• Log P: 1.2908046
• 摩尔折射率: 105.0868 cm^3
• 极化性: 39.662712 Å^3
• 极化表面积: 135.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true