2-(3-methoxypropyl)-8-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 758450
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: n1(c(nnc1)SCC(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1)C
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)CSc1nncn1C
• InChI: InChI=1S/C17H27N5O3S/c1-20-13-18-19-16(20)26-11-15(24)21-7-4-17(5-8-21)10-14(23)22(12-17)6-3-9-25-2/h13H,3-12H2,1-2H3
• InChIKey: JTJUACJWRZAAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-8-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methoxypropyl)-8-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxypropyl)-8-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 18.740652
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3096392
• LogD (pH = 7.4): -1.3095164
• Log P: -1.3095148
• 摩尔折射率: 102.6757 cm^3
• 极化性: 38.60853 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.52
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7