4-[(4-fluorophenyl)methyl]-1-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 405220
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCC(=O)N1CCCC1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N2CCCC2)CCC(=O)N1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H32FN3O2/c1-17(2)20-16-24(13-9-21(27)25-11-3-4-12-25)14-10-22(28)26(20)15-18-5-7-19(23)8-6-18/h5-8,17,20H,3-4,9-16H2,1-2H3
• InChIKey: LILJLPLNEICGEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7138249
• LogD (pH = 7.4): 0.99362063
• Log P: 2.3064985
• 摩尔折射率: 108.6027 cm^3
• 极化性: 41.937428 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.0
• LOG S: -4.6
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6