tert-butyl N-[(6-fluoro-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate

• ChemBase编号: 244483
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: N1c2c(CC(C1)CNC(=O)OC(C)(C)C)cc(cc2)F
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CNc2c(C1)cc(cc2)F
• InChI: InChI=1S/C15H21FN2O2/c1-15(2,3)20-14(19)18-9-10-6-11-7-12(16)4-5-13(11)17-8-10/h4-5,7,10,17H,6,8-9H2,1-3H3,(H,18,19)
• InChIKey: KUMMTDDXNNNQPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(6-fluoro-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate
• IUPAC传统名: tert-butyl N-[(6-fluoro-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate
• 别名: tert-butyl N-[(6-fluoro-1,2,3,4-tetrahydroquinolin-3-yl)methyl]carbamate

登记号

• MDL号: MFCD23144006
• PubChem SID: 164300393
• PubChem CID: 71757515

理论计算性质

• Acid pKa: 14.819817
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4034357
• LogD (pH = 7.4): 2.4279282
• Log P: 2.4282496
• 摩尔折射率: 77.2108 cm^3
• 极化性: 28.897131 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.005

产品相关信息

• 纯度: 95%