(2S,4R)-N,N-diethyl-1-(2-methylpropanoyl)-4-(3-methylthiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 779363
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c(ccs2)C)C1)C(=O)C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C(C)C)NC(=O)c1sccc1C)CC
• InChI: InChI=1S/C19H29N3O3S/c1-6-21(7-2)19(25)15-10-14(11-22(15)18(24)12(3)4)20-17(23)16-13(5)8-9-26-16/h8-9,12,14-15H,6-7,10-11H2,1-5H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: ONTDDNCEFXXSAY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-(2-methylpropanoyl)-4-(3-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-(2-methylpropanoyl)-4-(3-methylthiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-isobutyryl-4-{[(3-methyl-2-thienyl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.887873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9550927
• LogD (pH = 7.4): 1.9550928
• Log P: 1.9550928
• 摩尔折射率: 102.9652 cm^3
• 极化性: 39.263874 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.35
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6