1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(2-fluorophenyl)ethan-1-one

• ChemBase编号: 517199
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCCN(CC1)C(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C20H28FN3O2/c1-22(2)18(16-9-3-4-10-17(16)21)20(26)24-12-6-11-23(13-14-24)19(25)15-7-5-8-15/h3-4,9-10,15,18H,5-8,11-14H2,1-2H3
• InChIKey: PSVIJUMFSYVBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(2-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(2-fluorophenyl)ethanone
• 别名: 2-[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]-1-(2-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8736764
• LogD (pH = 7.4): 1.7120429
• Log P: 1.7460321
• 摩尔折射率: 99.4495 cm^3
• 极化性: 38.26107 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.91
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4