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

• ChemBase编号: 627363
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(C(=O)C1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)c1[nH]c2c(n1)C(=O)NCCC2
• InChI: InChI=1S/C14H18N4O2/c19-11-6-8(7-18(11)9-3-4-9)13-16-10-2-1-5-15-14(20)12(10)17-13/h8-9H,1-7H2,(H,15,20)(H,16,17)
• InChIKey: PCJSJWKYFBRONH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.03282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.60332793
• LogD (pH = 7.4): -0.61059165
• Log P: -0.60181296
• 摩尔折射率: 72.8067 cm^3
• 极化性: 27.47999 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: -1.18
• LOG S: -1.51
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2