2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]ethan-1-one

• ChemBase编号: 420528
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: n1(c(nnc1)SCC(=O)N1CC2(CN(CCc3ccccc3)CCC2)CC1)C
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCc1ccccc1)CSc1nncn1C
• InChI: InChI=1S/C21H29N5OS/c1-24-17-22-23-20(24)28-14-19(27)26-13-10-21(16-26)9-5-11-25(15-21)12-8-18-6-3-2-4-7-18/h2-4,6-7,17H,5,8-16H2,1H3
• InChIKey: WNPGOHYXRAGHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]ethanone
• 别名: 2-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 18.734753
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5038465
• LogD (pH = 7.4): -0.034752853
• Log P: 1.7984428
• 摩尔折射率: 116.3549 cm^3
• 极化性: 43.991238 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.63
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6