2-{1'-[(3-fluoro-2-methylphenyl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase编号: 687582
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(Cc1c(c(F)ccc1)C)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)Cc1cccc(c1C)F
• InChI: InChI=1S/C21H22FN3O2/c1-14-15(5-4-7-17(14)22)11-24-10-9-21(13-24)16-6-2-3-8-18(16)25(20(21)27)12-19(23)26/h2-8H,9-13H2,1H3,(H2,23,26)
• InChIKey: QKFKSJBJPVEZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1'-[(3-fluoro-2-methylphenyl)methyl]-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• IUPAC传统名: 2-{1'-[(3-fluoro-2-methylphenyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• 别名: 2-[1'-(3-fluoro-2-methylbenzyl)-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.650008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2535365
• LogD (pH = 7.4): 0.22721301
• Log P: 2.0411966
• 摩尔折射率: 101.3232 cm^3
• 极化性: 38.550385 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 2.18
• LOG S: -3.74
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4