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

• ChemBase编号: 443042
• 分子式: C16H23F2N3O
• 平均质量: 311.3701264
• 单一同位素质量: 311.18091881
• SMILES: C(=O)(C(F)(F)CC)NCC1CN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: CCC(C(=O)NCC1CCN(C1)Cc1cccc(n1)C)(F)F
• InChI: InChI=1S/C16H23F2N3O/c1-3-16(17,18)15(22)19-9-13-7-8-21(10-13)11-14-6-4-5-12(2)20-14/h4-6,13H,3,7-11H2,1-2H3,(H,19,22)
• InChIKey: WRLHZDXTLCYTQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.750127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.718643
• LogD (pH = 7.4): 0.99922013
• Log P: 1.4293734
• 摩尔折射率: 81.068 cm^3
• 极化性: 31.059303 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 0.96
• LOG S: -0.99
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6