4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(pyrrolidine-1-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 674550
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: N1(C(CN(C(=O)N2CCCC2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)N1CCCC1)C
• InChI: InChI=1S/C20H28FN3O2/c1-15(2)18-14-23(20(26)22-10-3-4-11-22)12-9-19(25)24(18)13-16-5-7-17(21)8-6-16/h5-8,15,18H,3-4,9-14H2,1-2H3
• InChIKey: ASGDSKDGCYSSEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(pyrrolidine-1-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(pyrrolidine-1-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(pyrrolidin-1-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2917933
• LogD (pH = 7.4): 2.2917938
• Log P: 2.2917938
• 摩尔折射率: 98.9444 cm^3
• 极化性: 37.88194 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.44
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3