1-tert-butyl-4-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}pyrrolidin-2-one

• ChemBase编号: 342464
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(C(=O)C1)C(C)(C)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)c1[nH]c2c(n1)C(=O)NCC(C2)(C)C
• InChI: InChI=1S/C17H26N4O2/c1-16(2,3)21-8-10(6-12(21)22)14-19-11-7-17(4,5)9-18-15(23)13(11)20-14/h10H,6-9H2,1-5H3,(H,18,23)(H,19,20)
• InChIKey: WXRNRLBFETWQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}pyrrolidin-2-one
• 别名: 2-(1-tert-butyl-5-oxopyrrolidin-3-yl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.020862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7280529
• LogD (pH = 7.4): 0.720536
• Log P: 0.72955585
• 摩尔折射率: 88.2708 cm^3
• 极化性: 33.695415 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.95
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2