1'-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 360324
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c([nH]nc1CCC(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1)N
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H20N6O2/c18-16-20-13(21-22-16)5-6-14(24)23-9-7-17(8-10-23)11-3-1-2-4-12(11)19-15(17)25/h1-4H,5-10H2,(H,19,25)(H3,18,20,21,22)
• InChIKey: CAYCHAYIIHNUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.454667
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8259313
• LogD (pH = 7.4): 0.8220983
• Log P: 0.8581381
• 摩尔折射率: 95.4237 cm^3
• 极化性: 34.546715 Å^3
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.46
• LOG S: -2.08
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 3