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

• ChemBase编号: 659119
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(noc1CN(C(=O)[C@@H](CC(C)C)N)C)c1ncccc1
• Canonical SMILES: CC(C[C@H](C(=O)N(Cc1onc(n1)c1ccccn1)C)N)C
• InChI: InChI=1S/C15H21N5O2/c1-10(2)8-11(16)15(21)20(3)9-13-18-14(19-22-13)12-6-4-5-7-17-12/h4-7,10-11H,8-9,16H2,1-3H3/t11-/m1/s1
• InChIKey: QOEUOAGLVOQKME-LLVKDONJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1949075
• LogD (pH = 7.4): 0.48865393
• Log P: 1.5501473
• 摩尔折射率: 93.2244 cm^3
• 极化性: 32.30514 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.51
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6