N-[(1R)-1-carbamoylethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase编号: 818934
• 分子式: C12H17N3O3S
• 平均质量: 283.34668
• 单一同位素质量: 283.09906242
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N[C@@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@H](NC(=O)C(NC(=O)c1cccs1)(C)C)C
• InChI: InChI=1S/C12H17N3O3S/c1-7(9(13)16)14-11(18)12(2,3)15-10(17)8-5-4-6-19-8/h4-7H,1-3H3,(H2,13,16)(H,14,18)(H,15,17)/t7-/m1/s1
• InChIKey: NJKKCJNINWIFSR-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-carbamoylethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC传统名: N-[(1R)-1-carbamoylethyl]-2-methyl-2-(thiophen-2-ylformamido)propanamide
• 别名: N-(2-{[(1R)-2-amino-1-methyl-2-oxoethyl]amino}-1,1-dimethyl-2-oxoethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.0519495
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.09649526
• LogD (pH = 7.4): 0.09648681
• Log P: 0.096495375
• 摩尔折射率: 71.3344 cm^3
• 极化性: 27.253998 Å^3
• 极化表面积: 101.29 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: 3
• 质子供体: 3
• Log P: -0.06
• LOG S: -2.52
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5