1-{3-[(6-bromopyridin-2-yl)methyl]pyrrolidin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 62099
• 分子式: C15H21BrN2O
• 平均质量: 325.24404
• 单一同位素质量: 324.0837253
• SMILES: N1(C(=O)C(C)(C)C)CC(Cc2nc(Br)ccc2)CC1
• Canonical SMILES: Brc1cccc(n1)CC1CCN(C1)C(=O)C(C)(C)C
• InChI: InChI=1S/C15H21BrN2O/c1-15(2,3)14(19)18-8-7-11(10-18)9-12-5-4-6-13(16)17-12/h4-6,11H,7-10H2,1-3H3
• InChIKey: YZJKCPMJLYOWFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(6-bromopyridin-2-yl)methyl]pyrrolidin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{3-[(6-bromopyridin-2-yl)methyl]pyrrolidin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 1-[3-(6-Bromo-pyridin-2-ylmethyl)-pyrrolidin-1-yl]-2,2-dimethyl-propan-1-one

登记号

• MDL号: MFCD19691647
• PubChem SID: 162027838
• PubChem CID: 66510065

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1962466
• LogD (pH = 7.4): 3.1962612
• Log P: 3.1962614
• 摩尔折射率: 80.5546 cm^3
• 极化性: 31.123924 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false