2-[2-oxo-1'-(4,4,4-trifluorobutanoyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide

• ChemBase编号: 535833
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)CCC(F)(F)F)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c18-17(19,20)6-5-14(25)22-8-7-16(10-22)11-3-1-2-4-12(11)23(15(16)26)9-13(21)24/h1-4H,5-10H2,(H2,21,24)
• InChIKey: LZXLLDBYFLOQSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-oxo-1'-(4,4,4-trifluorobutanoyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• IUPAC传统名: 2-[2-oxo-1'-(4,4,4-trifluorobutanoyl)spiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
• 别名: 2-[2-oxo-1'-(4,4,4-trifluorobutanoyl)spiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.607136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22276035
• LogD (pH = 7.4): 0.22276042
• Log P: 0.22276042
• 摩尔折射率: 85.7354 cm^3
• 极化性: 32.18352 Å^3
• 极化表面积: 83.71 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: 1.01
• LOG S: -2.75
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5