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

• ChemBase编号: 338080
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)CSc1nc(n[nH]1)CC)CCC2
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H21N5O2S/c1-2-14-20-17(22-21-14)26-10-15(24)23-9-5-8-18(11-23)12-6-3-4-7-13(12)19-16(18)25/h3-4,6-7H,2,5,8-11H2,1H3,(H,19,25)(H,20,21,22)
• InChIKey: XZJZETAHUYSTTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4753344
• LogD (pH = 7.4): 2.4199984
• Log P: 2.4761014
• 摩尔折射率: 103.294 cm^3
• 极化性: 38.23089 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.98
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4