N-({1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl}methyl)-2-(pyridin-2-yl)acetamide

• ChemBase编号: 659698
• 分子式: C19H21F2N3O
• 平均质量: 345.3863464
• 单一同位素质量: 345.16526875
• SMILES: c1(c(c(F)ccc1)F)CN1CC(CNC(=O)Cc2ncccc2)CC1
• Canonical SMILES: O=C(Cc1ccccn1)NCC1CCN(C1)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H21F2N3O/c20-17-6-3-4-15(19(17)21)13-24-9-7-14(12-24)11-23-18(25)10-16-5-1-2-8-22-16/h1-6,8,14H,7,9-13H2,(H,23,25)
• InChIKey: GNPVQAWUTQPQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl}methyl)-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-({1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl}methyl)-2-(pyridin-2-yl)acetamide
• 别名: N-{[1-(2,3-difluorobenzyl)pyrrolidin-3-yl]methyl}-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.16526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25270438
• LogD (pH = 7.4): 1.9247234
• Log P: 2.2901773
• 摩尔折射率: 92.1703 cm^3
• 极化性: 35.09574 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: 0.92
• LOG S: -1.2
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6