(2S,4S)-4-amino-N-methyl-1-[4-(thiophen-2-yl)butanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 468437
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CCCc1sccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCCc1cccs1)N
• InChI: InChI=1S/C14H21N3O2S/c1-16-14(19)12-8-10(15)9-17(12)13(18)6-2-4-11-5-3-7-20-11/h3,5,7,10,12H,2,4,6,8-9,15H2,1H3,(H,16,19)/t10-,12-/m0/s1
• InChIKey: JVAXHTAUGLSURK-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[4-(thiophen-2-yl)butanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-[4-(thiophen-2-yl)butanoyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-methyl-1-[4-(2-thienyl)butanoyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4391575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6283991
• LogD (pH = 7.4): -1.4266094
• Log P: 0.31131342
• 摩尔折射率: 78.2923 cm^3
• 极化性: 30.638126 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 0.21
• LOG S: -2.84
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5