5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 568966
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(C(=O)CCC1CCNCc1c(F)cccc1)Cc1cnccc1
• Canonical SMILES: O=C1CCC(N1Cc1cccnc1)CCNCc1ccccc1F
• InChI: InChI=1S/C19H22FN3O/c20-18-6-2-1-5-16(18)13-22-11-9-17-7-8-19(24)23(17)14-15-4-3-10-21-12-15/h1-6,10,12,17,22H,7-9,11,13-14H2
• InChIKey: SKNRSPMSCLXHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 5-{2-[(2-fluorobenzyl)amino]ethyl}-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3369695
• LogD (pH = 7.4): 0.20575446
• Log P: 1.7733659
• 摩尔折射率: 91.6993 cm^3
• 极化性: 35.406235 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.29
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7