3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 324698
• 分子式: C13H23N5O2
• 平均质量: 281.35402
• 单一同位素质量: 281.185175
• SMILES: n1c([nH]nc1CCC(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O)N
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C13H23N5O2/c1-8(2)13(20)7-18(6-9(13)3)11(19)5-4-10-15-12(14)17-16-10/h8-9,20H,4-7H2,1-3H3,(H3,14,15,16,17)/t9-,13-/m1/s1
• InChIKey: UUZUCIVPPRJVEH-NOZJJQNGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-3-isopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 8.454673
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2779905
• LogD (pH = 7.4): 0.27400255
• Log P: 0.31003985
• 摩尔折射率: 77.1356 cm^3
• 极化性: 28.798119 Å^3
• 极化表面积: 108.13 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: 4
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.23
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 4