2-(5-bromothiophen-2-yl)-2-{4-[(tert-butoxy)carbonyl]-1,4-diazepan-1-yl}acetic acid

• ChemBase编号: 88879
• 分子式: C16H23BrN2O4S
• 平均质量: 419.33382
• 单一同位素质量: 418.05619023
• SMILES: N1(CCN(CCC1)C(=O)OC(C)(C)C)C(c1ccc(s1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(s1)C(N1CCCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(22)19-8-4-7-18(9-10-19)13(14(20)21)11-5-6-12(17)24-11/h5-6,13H,4,7-10H2,1-3H3,(H,20,21)
• InChIKey: HFEBOIDJFKSHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-bromothiophen-2-yl)-2-{4-[(tert-butoxy)carbonyl]-1,4-diazepan-1-yl}acetic acid
• IUPAC传统名: (5-bromothiophen-2-yl)[4-(tert-butoxycarbonyl)-1,4-diazepan-1-yl]acetic acid
• 别名: [(5-Bromo-2-thienyl)(4-tert-butoxycarbonyl)-1,4-diazepan-1-yl]acetic acid

登记号

• MDL号: MFCD07776858
• PubChem SID: 162075777
• PubChem CID: 44119421

理论计算性质

• Acid pKa: 2.4397693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0009536
• LogD (pH = 7.4): -0.12937592
• Log P: 1.3315392
• 摩尔折射率: 94.7191 cm^3
• 极化性: 37.299152 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true