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

• ChemBase编号: 564008
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)CCC1CCCC1)CC2
• Canonical SMILES: NC(=O)CN1c2ccccc2C2(C1=O)CCN(C2)C(=O)CCC1CCCC1
• InChI: InChI=1S/C21H27N3O3/c22-18(25)13-24-17-8-4-3-7-16(17)21(20(24)27)11-12-23(14-21)19(26)10-9-15-5-1-2-6-15/h3-4,7-8,15H,1-2,5-6,9-14H2,(H2,22,25)
• InChIKey: NJEOIEXYKSLNTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 15.607136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1895977
• LogD (pH = 7.4): 1.1895981
• Log P: 1.1895981
• 摩尔折射率: 101.5015 cm^3
• 极化性: 39.387108 Å^3

Provided by Chembridge

• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.94