1-[(3-fluorophenyl)methyl]-4-[(quinolin-8-ylmethyl)amino]pyrrolidin-2-one

• ChemBase编号: 634051
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: N1(C(=O)CC(C1)NCc1c2ncccc2ccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NCc1cccc2c1nccc2
• InChI: InChI=1S/C21H20FN3O/c22-18-8-1-4-15(10-18)13-25-14-19(11-20(25)26)24-12-17-6-2-5-16-7-3-9-23-21(16)17/h1-10,19,24H,11-14H2
• InChIKey: VPKFKYRGRLVHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[(quinolin-8-ylmethyl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[(quinolin-8-ylmethyl)amino]pyrrolidin-2-one
• 别名: 1-(3-fluorobenzyl)-4-[(8-quinolinylmethyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.107099056
• LogD (pH = 7.4): 1.5071794
• Log P: 2.800072
• 摩尔折射率: 98.1571 cm^3
• 极化性: 39.242023 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.33
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5