4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 679014
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: C1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C22H22FN3O2/c23-19-6-4-16(5-7-19)17-8-11-25(12-9-17)22(28)18-13-21(27)26(14-18)15-20-3-1-2-10-24-20/h1-8,10,18H,9,11-15H2
• InChIKey: DUGGRLHVRHOYLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5366669
• LogD (pH = 7.4): 1.5541258
• Log P: 1.5543532
• 摩尔折射率: 104.4876 cm^3
• 极化性: 39.73253 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.02
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4