5-{[2-(adamantan-1-yl)ethyl](methyl)amino}-1-[(2,4-difluorophenyl)methyl]azepan-2-one

• ChemBase编号: 468799
• 分子式: C26H36F2N2O
• 平均质量: 430.5736464
• 单一同位素质量: 430.27957022
• SMILES: N1(C(=O)CCC(CC1)N(CCC12CC3CC(C2)CC(C1)C3)C)Cc1c(cc(cc1)F)F
• Canonical SMILES: CN(C1CCN(C(=O)CC1)Cc1ccc(cc1F)F)CCC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C26H36F2N2O/c1-29(9-7-26-14-18-10-19(15-26)12-20(11-18)16-26)23-4-5-25(31)30(8-6-23)17-21-2-3-22(27)13-24(21)28/h2-3,13,18-20,23H,4-12,14-17H2,1H3
• InChIKey: HHZSZFDOTQMXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(adamantan-1-yl)ethyl](methyl)amino}-1-[(2,4-difluorophenyl)methyl]azepan-2-one
• IUPAC传统名: 5-{[2-(adamantan-1-yl)ethyl](methyl)amino}-1-[(2,4-difluorophenyl)methyl]azepan-2-one
• 别名: 5-[[2-(1-adamantyl)ethyl](methyl)amino]-1-(2,4-difluorobenzyl)-2-azepanone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.019914
• LogD (pH = 7.4): 1.5717386
• Log P: 4.506866
• 摩尔折射率: 119.6942 cm^3
• 极化性: 46.28844 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.94
• LOG S: -4.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6