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

• ChemBase编号: 523905
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(CN(C(=O)CN2CCCC2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)CN1CCCC1)C
• InChI: InChI=1S/C21H30FN3O2/c1-16(2)19-14-24(21(27)15-23-10-3-4-11-23)12-9-20(26)25(19)13-17-5-7-18(22)8-6-17/h5-8,16,19H,3-4,9-15H2,1-2H3
• InChIKey: SJLACNQTNUXIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[2-(pyrrolidin-1-yl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(pyrrolidin-1-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(pyrrolidin-1-ylacetyl)-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): -0.28876725
• LogD (pH = 7.4): 1.4590888
• Log P: 2.0694857
• 摩尔折射率: 103.9033 cm^3
• 极化性: 40.099785 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.35
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5