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

• ChemBase编号: 330669
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H24N4O2/c1-9(2)14(20)8-18(7-10(14)3)13(19)6-5-12-15-11(4)16-17-12/h9-10,20H,5-8H2,1-4H3,(H,15,16,17)/t10-,14-/m1/s1
• InChIKey: MHYAFCNOJROBFJ-QMTHXVAHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6101437
• LogD (pH = 7.4): 0.603166
• Log P: 0.61093783
• 摩尔折射率: 77.4026 cm^3
• 极化性: 29.403332 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: 0.12
• LOG S: -2.66
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4