N-(adamantan-1-ylmethyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 783598
• 分子式: C25H33F2N3O2
• 平均质量: 445.5452264
• 单一同位素质量: 445.25408375
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CC12CC3CC(C2)CC(C1)C3)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C25H33F2N3O2/c1-29(15-25-11-16-7-17(12-25)9-18(8-16)13-25)22(31)10-21-24(32)28-5-6-30(21)14-19-3-2-4-20(26)23(19)27/h2-4,16-18,21H,5-15H2,1H3,(H,28,32)
• InChIKey: GLUNPFTUMQRGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-(1-adamantylmethyl)-2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.927043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.773917
• LogD (pH = 7.4): 2.9143639
• Log P: 2.9164898
• 摩尔折射率: 118.1974 cm^3
• 极化性: 45.70303 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.78
• LOG S: -2.33
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6