(2R)-4-methyl-2-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamido]pentanamide

• ChemBase编号: 450582
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: n1(c(=O)cccc1C)CCC(=O)N[C@@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N)NC(=O)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C15H23N3O3/c1-10(2)9-12(15(16)21)17-13(19)7-8-18-11(3)5-4-6-14(18)20/h4-6,10,12H,7-9H2,1-3H3,(H2,16,21)(H,17,19)/t12-/m1/s1
• InChIKey: PIZCTDAPZCUCDC-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-methyl-2-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamido]pentanamide
• IUPAC传统名: (2R)-4-methyl-2-[3-(2-methyl-6-oxopyridin-1-yl)propanamido]pentanamide
• 别名: N~2~-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-D-leucinamide

理论计算性质

JChem

• Acid pKa: 12.908019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.06825523
• LogD (pH = 7.4): 0.068254076
• Log P: 0.06825527
• 摩尔折射率: 82.3383 cm^3
• 极化性: 30.796833 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.66
• 极化表面积: 94.19 Å^2
• 可自由旋转的化学键: 7