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

• ChemBase编号: 401100
• 分子式: C17H18FN3O
• 平均质量: 299.3427232
• 单一同位素质量: 299.14339043
• SMILES: N1(C(=O)CC(C1)NCc1ccncc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NCc1ccncc1
• InChI: InChI=1S/C17H18FN3O/c18-15-3-1-2-14(8-15)11-21-12-16(9-17(21)22)20-10-13-4-6-19-7-5-13/h1-8,16,20H,9-12H2
• InChIKey: NRTDAPCHMJHJJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2378348
• LogD (pH = 7.4): 0.48102888
• Log P: 1.424745
• 摩尔折射率: 82.0789 cm^3
• 极化性: 31.727264 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: 2.03
• LOG S: -2.01
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5