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

• ChemBase编号: 706490
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1ncnn1CC)CCC2
• Canonical SMILES: CCn1ncnc1CN1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H21N5O/c1-2-22-15(18-12-19-22)10-21-9-5-8-17(11-21)13-6-3-4-7-14(13)20-16(17)23/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,20,23)
• InChIKey: HAXVEVKOQUTJGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26605007
• LogD (pH = 7.4): 1.2411554
• Log P: 1.4658499
• 摩尔折射率: 101.797 cm^3
• 极化性: 33.603855 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.0
• LOG S: -3.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3