N-({1-[(2,3,6-trifluorophenyl)methyl]pyrrolidin-3-yl}methyl)butanamide

• ChemBase编号: 666593
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(CNC(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)NCC1CCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C16H21F3N2O/c1-2-3-15(22)20-8-11-6-7-21(9-11)10-12-13(17)4-5-14(18)16(12)19/h4-5,11H,2-3,6-10H2,1H3,(H,20,22)
• InChIKey: XXVYXPBZTDVSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,3,6-trifluorophenyl)methyl]pyrrolidin-3-yl}methyl)butanamide
• IUPAC传统名: N-({1-[(2,3,6-trifluorophenyl)methyl]pyrrolidin-3-yl}methyl)butanamide
• 别名: N-{[1-(2,3,6-trifluorobenzyl)pyrrolidin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.74876
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2804406
• LogD (pH = 7.4): 2.4830537
• Log P: 2.5754662
• 摩尔折射率: 79.4216 cm^3
• 极化性: 29.844864 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.24
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6