2-fluoro-5-({[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]carbamoyl}amino)-N-methylbenzamide

• ChemBase编号: 316840
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NCCC23N(CCC2)CCC3)c1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NCCC12CCCN2CCC1
• InChI: InChI=1S/C18H25FN4O2/c1-20-16(24)14-12-13(4-5-15(14)19)22-17(25)21-9-8-18-6-2-10-23(18)11-3-7-18/h4-5,12H,2-3,6-11H2,1H3,(H,20,24)(H2,21,22,25)
• InChIKey: UBTNRSOHVZSMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-({[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]carbamoyl}amino)-N-methylbenzamide
• IUPAC传统名: 2-fluoro-5-({[2-(hexahydropyrrolizin-7a-yl)ethyl]carbamoyl}amino)-N-methylbenzamide
• 别名: 2-fluoro-N-methyl-5-[({[2-(tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7a(5H)-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.755909
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.2873082
• LogD (pH = 7.4): -1.5961256
• Log P: 1.1918399
• 摩尔折射率: 96.2122 cm^3
• 极化性: 35.523872 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.53
• LOG S: -3.05
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5