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

• ChemBase编号: 682633
• 分子式: C20H29FN2O
• 平均质量: 332.4554632
• 单一同位素质量: 332.22639178
• SMILES: N1(C(=O)C2(CC2)C)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)C1(C)CC1)C
• InChI: InChI=1S/C20H29FN2O/c1-15(2)18-14-23(19(24)20(3)9-10-20)12-4-11-22(18)13-16-5-7-17(21)8-6-16/h5-8,15,18H,4,9-14H2,1-3H3
• InChIKey: JCAMVDSJDJLXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(1-methylcyclopropanecarbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(1-methylcyclopropanecarbonyl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(1-methylcyclopropyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2664286
• LogD (pH = 7.4): 3.0386915
• Log P: 3.831199
• 摩尔折射率: 95.3184 cm^3
• 极化性: 37.03276 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.89
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4