1-[(4-fluorophenyl)methyl]-4-[1-(methoxymethyl)cyclobutanecarbonyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 677892
• 分子式: C22H33FN2O2
• 平均质量: 376.5080232
• 单一同位素质量: 376.25260653
• SMILES: N1(C(=O)C2(COC)CCC2)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H33FN2O2/c1-17(2)20-15-25(21(26)22(16-27-3)10-4-11-22)13-5-12-24(20)14-18-6-8-19(23)9-7-18/h6-9,17,20H,4-5,10-16H2,1-3H3
• InChIKey: IQYFQXAUJPEOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[1-(methoxymethyl)cyclobutanecarbonyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0733533
• LogD (pH = 7.4): 2.8456159
• Log P: 3.638123
• 摩尔折射率: 106.4453 cm^3
• 极化性: 41.411713 Å^3
• 极化表面积: 32.78 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: 3.49
• LOG S: -4.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6