1-[(3-fluorophenyl)methyl]-4-{[(3-methyl-1H-indol-2-yl)methyl]amino}pyrrolidin-2-one

• ChemBase编号: 823876
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: N1(C(=O)CC(C1)NCc1[nH]c2c(c1C)cccc2)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NCc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H22FN3O/c1-14-18-7-2-3-8-19(18)24-20(14)11-23-17-10-21(26)25(13-17)12-15-5-4-6-16(22)9-15/h2-9,17,23-24H,10-13H2,1H3
• InChIKey: ZSUOULMOZQFHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[(3-methyl-1H-indol-2-yl)methyl]amino}pyrrolidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[(3-methyl-1H-indol-2-yl)methyl]amino}pyrrolidin-2-one
• 别名: 1-(3-fluorobenzyl)-4-{[(3-methyl-1H-indol-2-yl)methyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 16.77138
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.4982452
• LogD (pH = 7.4): 2.2133737
• Log P: 3.1746018
• 摩尔折射率: 100.241 cm^3
• 极化性: 39.593197 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 3.96
• LOG S: -3.68
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5