1'-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 607974
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)C(n1cccc1)Cc1nc[nH]c1)CC2
• Canonical SMILES: O=C(C(n1cccc1)Cc1c[nH]cn1)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H23N5O2/c28-20(19(26-9-3-4-10-26)13-16-14-23-15-24-16)27-11-7-22(8-12-27)17-5-1-2-6-18(17)25-21(22)29/h1-6,9-10,14-15,19H,7-8,11-13H2,(H,23,24)(H,25,29)
• InChIKey: JEBDKZMSXHVILC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[3-(1H-imidazol-4-yl)-2-(pyrrol-1-yl)propanoyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.854821
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9759536
• LogD (pH = 7.4): 1.7060134
• Log P: 1.7556279
• 摩尔折射率: 110.1008 cm^3
• 极化性: 41.559776 Å^3
• 极化表面积: 83.02 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: 2
• Log P: 1.63
• LOG S: -3.43
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4