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

• ChemBase编号: 501969
• 分子式: C13H23N3OS
• 平均质量: 269.40622
• 单一同位素质量: 269.15618337
• SMILES: n1c(c(sc1C)CNC(=O)[C@@H](CC(C)C)N)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)[C@@H](CC(C)C)N)C
• InChI: InChI=1S/C13H23N3OS/c1-5-11-12(18-9(4)16-11)7-15-13(17)10(14)6-8(2)3/h8,10H,5-7,14H2,1-4H3,(H,15,17)/t10-/m1/s1
• InChIKey: ULHSTIONUWEAHX-SNVBAGLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.179349
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1176887
• LogD (pH = 7.4): 0.49647057
• Log P: 1.5628084
• 摩尔折射率: 74.154 cm^3
• 极化性: 29.092957 Å^3
• 极化表面积: 68.01 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: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -2.59
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6