(2S,4R)-4-[2-(5-acetylthiophen-3-yl)acetamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 433163
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: [C@@H]1(N(C[C@@H](C1)NC(=O)Cc1cc(sc1)C(=O)C)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1csc(c1)C(=O)C)CC
• InChI: InChI=1S/C18H27N3O3S/c1-5-21(6-2)18(24)15-9-14(10-20(15)4)19-17(23)8-13-7-16(12(3)22)25-11-13/h7,11,14-15H,5-6,8-10H2,1-4H3,(H,19,23)/t14-,15+/m1/s1
• InChIKey: ASSJAFVFZLHJIK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(5-acetylthiophen-3-yl)acetamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(5-acetylthiophen-3-yl)acetamido]-N,N-diethyl-1-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(5-acetyl-3-thienyl)acetyl]amino}-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.755957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40407184
• LogD (pH = 7.4): 0.47136816
• Log P: 0.50906783
• 摩尔折射率: 98.9056 cm^3
• 极化性: 38.077526 Å^3
• 极化表面积: 69.72 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: 1
• Log P: -0.25
• LOG S: -2.96
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7