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

• ChemBase编号: 626718
• 分子式: C20H30FN3O2
• 平均质量: 363.4695032
• 单一同位素质量: 363.23220544
• SMILES: N1(C(CN(C(=O)CCCCN)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: NCCCCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O2/c1-15(2)18-14-23(19(25)5-3-4-11-22)12-10-20(26)24(18)13-16-6-8-17(21)9-7-16/h6-9,15,18H,3-5,10-14,22H2,1-2H3
• InChIKey: HFYSMAGHMAIWMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1967704
• LogD (pH = 7.4): -0.575375
• Log P: 1.8183025
• 摩尔折射率: 100.3484 cm^3
• 极化性: 38.984745 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.63
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7