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

• ChemBase编号: 565755
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCN1C(=O)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCN2CCCC2=O)CCC(=O)N1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H30FN3O2/c1-16(2)19-15-23(12-13-24-10-3-4-20(24)26)11-9-21(27)25(19)14-17-5-7-18(22)8-6-17/h5-8,16,19H,3-4,9-15H2,1-2H3
• InChIKey: OCHNOHYFCNYGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-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): -0.40878436
• LogD (pH = 7.4): 1.350185
• Log P: 2.0178373
• 摩尔折射率: 103.8477 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: 6
• 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: -4.01
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6