(2S,4R)-N,N-diethyl-4-(3-hydroxypropanamido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 776624
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CCO)Cc1sc(cc1)C
• Canonical SMILES: OCCC(=O)N[C@H]1CN([C@@H](C1)C(=O)N(CC)CC)Cc1ccc(s1)C
• InChI: InChI=1S/C18H29N3O3S/c1-4-20(5-2)18(24)16-10-14(19-17(23)8-9-22)11-21(16)12-15-7-6-13(3)25-15/h6-7,14,16,22H,4-5,8-12H2,1-3H3,(H,19,23)/t14-,16+/m1/s1
• InChIKey: VHTIMTRRWUYXSO-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-(3-hydroxypropanamido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-(3-hydroxypropanamido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-[(3-hydroxypropanoyl)amino]-1-[(5-methyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.405868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.92825705
• LogD (pH = 7.4): 0.63592046
• Log P: 0.9071791
• 摩尔折射率: 99.8514 cm^3
• 极化性: 38.547028 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.1
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8