methyl 5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-5-oxopentanoate

• ChemBase编号: 408775
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: N1(C(CN(C(=O)CCCC(=O)OC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H31FN2O3/c1-16(2)19-15-24(20(25)6-4-7-21(26)27-3)13-5-12-23(19)14-17-8-10-18(22)11-9-17/h8-11,16,19H,4-7,12-15H2,1-3H3
• InChIKey: YOMQNJWYQIWPCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23281473
• LogD (pH = 7.4): 2.0063612
• Log P: 2.910714
• 摩尔折射率: 103.6816 cm^3
• 极化性: 40.38726 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8