(2S,4R)-N,N-diethyl-1-(3-hydroxypropanoyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 420393
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2sccc2)C1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cccs1
• InChI: InChI=1S/C17H25N3O4S/c1-3-19(4-2)17(24)13-10-12(11-20(13)15(22)7-8-21)18-16(23)14-6-5-9-25-14/h5-6,9,12-13,21H,3-4,7-8,10-11H2,1-2H3,(H,18,23)/t12-,13+/m1/s1
• InChIKey: AAXHRYKYVCQBMX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(3-hydroxypropanoyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(3-hydroxypropanoyl)-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-(3-hydroxypropanoyl)-4-[(2-thienylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.236813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38208604
• LogD (pH = 7.4): -0.38208607
• Log P: -0.382086
• 摩尔折射率: 95.1242 cm^3
• 极化性: 36.34561 Å^3
• 极化表面积: 89.95 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: -0.35
• LOG S: -2.89
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7