(2R)-2-amino-N,4-dimethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pentanamide

• ChemBase编号: 697711
• 分子式: C13H24N4O2
• 平均质量: 268.35526
• 单一同位素质量: 268.18992603
• SMILES: n1c(noc1CN(C(=O)[C@@H](CC(C)C)N)C)C(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N(Cc1onc(n1)C(C)C)C)N)C
• InChI: InChI=1S/C13H24N4O2/c1-8(2)6-10(14)13(18)17(5)7-11-15-12(9(3)4)16-19-11/h8-10H,6-7,14H2,1-5H3/t10-/m1/s1
• InChIKey: JBCVKBNPGKTFJP-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N,4-dimethyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pentanamide
• IUPAC传统名: (2R)-2-amino-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N,4-dimethylpentanamide
• 别名: N~1~-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N~1~-methyl-D-leucinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0059617
• LogD (pH = 7.4): 0.6775998
• Log P: 1.7390932
• 摩尔折射率: 74.168 cm^3
• 极化性: 28.372456 Å^3
• 极化表面积: 85.25 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: 1
• Log P: 1.14
• LOG S: -2.13
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6