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

• ChemBase编号: 376713
• 分子式: C13H21ClN4O2
• 平均质量: 300.78444
• 单一同位素质量: 300.13530361
• SMILES: n1c(n[nH]c1CCC(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O)Cl
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C13H21ClN4O2/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,(H,15,16,17)/t9-,13-/m1/s1
• InChIKey: WKFDGWVKOWTNJU-NOZJJQNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.375556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99272835
• LogD (pH = 7.4): 0.95074207
• Log P: 0.9932928
• 摩尔折射率: 78.2768 cm^3
• 极化性: 29.706203 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.13
• LOG S: -2.36
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4