N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 555633
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2cc3nn[nH]c3cc2)C1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@@H](C[C@H]1C(=O)NC)NC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C16H20N6O3S/c1-17-16(25)13-6-10(7-22(13)14(23)8-26-2)18-15(24)9-3-4-11-12(5-9)20-21-19-11/h3-5,10,13H,6-8H2,1-2H3,(H,17,25)(H,18,24)(H,19,20,21)/t10-,13+/m1/s1
• InChIKey: GKSJKRDRNCIADW-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(methylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-{(3R,5S)-5-[(methylamino)carbonyl]-1-[(methylthio)acetyl]pyrrolidin-3-yl}-1H-1,2,3-benzotriazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.215102
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7112299
• LogD (pH = 7.4): -0.77064747
• Log P: -0.71041304
• 摩尔折射率: 97.9191 cm^3
• 极化性: 37.983307 Å^3
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.21
• LOG S: -3.08
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 5