1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-[methyl(propan-2-yl)amino]ethan-1-one

• ChemBase编号: 678679
• 分子式: C21H34FN3O
• 平均质量: 363.5125632
• 单一同位素质量: 363.26859094
• SMILES: N1(C(CN(C(=O)CN(C(C)C)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CN(C(C)C)CC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H34FN3O/c1-16(2)20-14-25(21(26)15-23(5)17(3)4)12-6-11-24(20)13-18-7-9-19(22)10-8-18/h7-10,16-17,20H,6,11-15H2,1-5H3
• InChIKey: NYKIPBLNXHJWDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-[methyl(propan-2-yl)amino]ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-[isopropyl(methyl)amino]ethanone
• 别名: N-{2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7434922
• LogD (pH = 7.4): 1.7068735
• Log P: 3.16027
• 摩尔折射率: 106.0146 cm^3
• 极化性: 41.13025 Å^3
• 极化表面积: 26.79 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: 3.78
• LOG S: -5.08
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6