(2R)-2-amino-N,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide

• ChemBase编号: 355683
• 分子式: C13H22N2OS
• 平均质量: 254.39158
• 单一同位素质量: 254.14528433
• SMILES: C(=O)(N(Cc1c(ccs1)C)C)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)N(Cc1sccc1C)C)N)C
• InChI: InChI=1S/C13H22N2OS/c1-9(2)7-11(14)13(16)15(4)8-12-10(3)5-6-17-12/h5-6,9,11H,7-8,14H2,1-4H3/t11-/m1/s1
• InChIKey: YXZSSPBEAKJEBW-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide
• IUPAC传统名: (2R)-2-amino-N,4-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide
• 别名: (2R)-2-amino-N,4-dimethyl-N-[(3-methyl-2-thienyl)methyl]pentanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.2087113
• LogD (pH = 7.4): 1.4064752
• Log P: 2.4665842
• 摩尔折射率: 72.3302 cm^3
• 极化性: 28.20046 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.95
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 5