N-({1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-2-cyclopropylacetamide

• ChemBase编号: 447467
• 分子式: C17H22ClFN2O
• 平均质量: 324.8207832
• 单一同位素质量: 324.14046923
• SMILES: N1(Cc2cc(c(cc2)F)Cl)CC(CNC(=O)CC2CC2)CC1
• Canonical SMILES: O=C(CC1CC1)NCC1CCN(C1)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H22ClFN2O/c18-15-7-13(3-4-16(15)19)10-21-6-5-14(11-21)9-20-17(22)8-12-1-2-12/h3-4,7,12,14H,1-2,5-6,8-11H2,(H,20,22)
• InChIKey: XHESXCVRVCBLPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-2-cyclopropylacetamide
• IUPAC传统名: N-({1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl}methyl)-2-cyclopropylacetamide
• 别名: N-{[1-(3-chloro-4-fluorobenzyl)pyrrolidin-3-yl]methyl}-2-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.691857
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6535848
• LogD (pH = 7.4): 2.3195987
• Log P: 2.7174
• 摩尔折射率: 86.54 cm^3
• 极化性: 33.430157 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: 2.47
• LOG S: -3.68
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6