2-(1-methanesulfonylpiperidin-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 525456
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1CCCN(C1)S(=O)(=O)C)(C)C
• InChI: InChI=1S/C15H24N4O3S/c1-15(2)7-11-12(14(20)16-9-15)18-13(17-11)10-5-4-6-19(8-10)23(3,21)22/h10H,4-9H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: HPKSSFLXFFSISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methanesulfonylpiperidin-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1-methanesulfonylpiperidin-3-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-[1-(methylsulfonyl)piperidin-3-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.031363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20753448
• LogD (pH = 7.4): -0.21480979
• Log P: -0.20600185
• 摩尔折射率: 87.3129 cm^3
• 极化性: 34.1706 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.17
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 1