2-{1'-hexanoyl-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide

• ChemBase编号: 529224
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)CCCCC)CC2
• Canonical SMILES: CCCCCC(=O)N1CCC2(C1)c1ccccc1N(C2=O)CC(=O)N
• InChI: InChI=1S/C19H25N3O3/c1-2-3-4-9-17(24)21-11-10-19(13-21)14-7-5-6-8-15(14)22(18(19)25)12-16(20)23/h5-8H,2-4,9-13H2,1H3,(H2,20,23)
• InChIKey: BXXWEWIUFXFSRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1'-hexanoyl-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• IUPAC传统名: 2-{1'-hexanoyl-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl}acetamide
• 别名: 2-(1'-hexanoyl-2-oxospiro[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): 0.92173606
• LogD (pH = 7.4): 0.9217362
• Log P: 0.9217362
• 摩尔折射率: 94.1541 cm^3
• 极化性: 36.434776 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.38
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 6