N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 364856
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C(=O)C)C2)C(C)C)c(nns1)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1snnc1C)C(=O)C)C
• InChI: InChI=1S/C13H20N4O2S/c1-7(2)10-5-17(9(4)18)6-11(10)14-13(19)12-8(3)15-16-20-12/h7,10-11H,5-6H2,1-4H3,(H,14,19)/t10-,11+/m1/s1
• InChIKey: IIRYMEXGMNFRQX-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-isopropylpyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.618388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30475822
• LogD (pH = 7.4): 0.3045288
• Log P: 0.30476144
• 摩尔折射率: 77.1296 cm^3
• 极化性: 29.023775 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.1
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3