N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 836404
• 分子式: C15H24N4O2S2
• 平均质量: 356.50666
• 单一同位素质量: 356.13406803
• SMILES: c1(nc(sc1)SC)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1csc(n1)SC)CC
• InChI: InChI=1S/C15H24N4O2S2/c1-5-19(6-2)14(21)12-7-10(8-18(12)3)16-13(20)11-9-23-15(17-11)22-4/h9-10,12H,5-8H2,1-4H3,(H,16,20)/t10-,12+/m1/s1
• InChIKey: SOQLHXWQBCCDRL-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: (4R)-N,N-diethyl-1-methyl-4-({[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}amino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.3472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19334225
• LogD (pH = 7.4): 1.3369032
• Log P: 1.4154838
• 摩尔折射率: 94.6301 cm^3
• 极化性: 36.342915 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6