(2R)-N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 621858
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: n1c2n(nc(c1=O)c1c(NC(=O)[C@@H]3NC(=O)CC3)cccc1)c(cs2)C
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)Nc1ccccc1c1nn2c(C)csc2nc1=O
• InChI: InChI=1S/C17H15N5O3S/c1-9-8-26-17-20-16(25)14(21-22(9)17)10-4-2-3-5-11(10)19-15(24)12-6-7-13(23)18-12/h2-5,8,12H,6-7H2,1H3,(H,18,23)(H,19,24)/t12-/m1/s1
• InChIKey: AEGHUWHWZYWMQR-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-(2-{3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-5-oxopyrrolidine-2-carboxamide
• 别名: (2R)-N-[2-(3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.745154
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.85596645
• LogD (pH = 7.4): 0.8557945
• Log P: 0.85596865
• 摩尔折射率: 98.5498 cm^3
• 极化性: 36.37289 Å^3
• 极化表面积: 103.23 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: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.55
• 极化表面积: 105.46 Å^2
• 可自由旋转的化学键: 3