1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 713058
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-19-17(21-20-12)25-11-16(24)22-8-6-18(7-9-22)14-5-3-2-4-13(14)10-15(18)23/h2-5,15,23H,6-11H2,1H3,(H,19,20,21)
• InChIKey: WXELGJLCVCHLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 1'-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.807091
• LogD (pH = 7.4): 1.7587302
• Log P: 1.807759
• 摩尔折射率: 99.6391 cm^3
• 极化性: 37.562416 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3