(2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 758266
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CO)Cc1c(ccs1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1sccc1C)NC(=O)CO)CC
• InChI: InChI=1S/C17H27N3O3S/c1-4-19(5-2)17(23)14-8-13(18-16(22)11-21)9-20(14)10-15-12(3)6-7-24-15/h6-7,13-14,21H,4-5,8-11H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: OHECSRPMDCEIFL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-(glycoloylamino)-1-[(3-methyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.578676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3589423
• LogD (pH = 7.4): 0.23580572
• Log P: 0.537727
• 摩尔折射率: 95.1369 cm^3
• 极化性: 36.709423 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.21
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7