4-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 375003
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C1(C(=O)N2CCN(Cc3cc(F)ccc3)CCC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H28FN3O3/c1-27-11-10-24-15-17(13-19(24)25)20(26)23-7-3-6-22(8-9-23)14-16-4-2-5-18(21)12-16/h2,4-5,12,17H,3,6-11,13-15H2,1H3
• InChIKey: SBGIFUKFTYCVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{4-[(3-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-{[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1-(2-methoxyethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.391467
• LogD (pH = 7.4): 0.14405261
• Log P: 0.39040712
• 摩尔折射率: 101.6441 cm^3
• 极化性: 38.9814 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.62
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6