1-(2,6-difluorophenyl)-3-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]urea

• ChemBase编号: 532478
• 分子式: C16H21F2N3O
• 平均质量: 309.3542464
• 单一同位素质量: 309.16526875
• SMILES: c1(NC(=O)NCCC23N(CCC2)CCC3)c(F)cccc1F
• Canonical SMILES: O=C(Nc1c(F)cccc1F)NCCC12CCCN2CCC1
• InChI: InChI=1S/C16H21F2N3O/c17-12-4-1-5-13(18)14(12)20-15(22)19-9-8-16-6-2-10-21(16)11-3-7-16/h1,4-5H,2-3,6-11H2,(H2,19,20,22)
• InChIKey: SGNQQTLBNFYXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluorophenyl)-3-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]urea
• IUPAC传统名: 1-(2,6-difluorophenyl)-3-[2-(hexahydropyrrolizin-7a-yl)ethyl]urea
• 别名: N-(2,6-difluorophenyl)-N'-[2-(tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7a(5H)-yl)ethyl]urea

理论计算性质

JChem

• 极化性: 30.530617 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.635892
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.2185918
• LogD (pH = 7.4): -0.5227702
• Log P: 1.6616375
• 摩尔折射率: 82.4535 cm^3

Provided by Chembridge

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.57