(2R)-2-amino-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-methylpentanamide

• ChemBase编号: 720974
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(onc1CNC(=O)[C@@H](CC(C)C)N)C1CCCC1
• Canonical SMILES: CC(C[C@H](C(=O)NCc1noc(n1)C1CCCC1)N)C
• InChI: InChI=1S/C14H24N4O2/c1-9(2)7-11(15)13(19)16-8-12-17-14(20-18-12)10-5-3-4-6-10/h9-11H,3-8,15H2,1-2H3,(H,16,19)/t11-/m1/s1
• InChIKey: VGXCRVYKEOSDAK-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-methylpentanamide
• IUPAC传统名: (2R)-2-amino-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-4-methylpentanamide
• 别名: N~1~-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-D-leucinamide

理论计算性质

JChem

• Acid pKa: 12.643976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87601274
• LogD (pH = 7.4): 0.8058083
• Log P: 1.8735504
• 摩尔折射率: 76.6711 cm^3
• 极化性: 29.488522 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.49
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6