N-{3-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-methylthiophen-2-yl}-2,2-dimethylpropanamide

• ChemBase编号: 585290
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N1C[C@H](CC1)N
• Canonical SMILES: N[C@H]1CCN(C1)C(=O)c1cc(sc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C15H23N3O2S/c1-9-7-11(13(19)18-6-5-10(16)8-18)12(21-9)17-14(20)15(2,3)4/h7,10H,5-6,8,16H2,1-4H3,(H,17,20)/t10-/m0/s1
• InChIKey: ORKQYPHNEFOKPQ-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-methylthiophen-2-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{3-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-methylthiophen-2-yl}-2,2-dimethylpropanamide
• 别名: N-(3-{[(3S)-3-aminopyrrolidin-1-yl]carbonyl}-5-methyl-2-thienyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 10.402548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27263644
• LogD (pH = 7.4): 0.7594812
• Log P: 2.4638126
• 摩尔折射率: 85.3336 cm^3
• 极化性: 32.19266 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.54
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3