7-(2-hydroxyethyl)-2-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 507772
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)CSc2n(cnn2)C)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)CSc1nncn1C
• InChI: InChI=1S/C15H23N5O3S/c1-18-11-16-17-14(18)24-9-12(22)20-6-4-15(10-20)3-2-5-19(7-8-21)13(15)23/h11,21H,2-10H2,1H3
• InChIKey: LENBSSJACYJXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.573929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.500791
• LogD (pH = 7.4): -1.5006683
• Log P: -1.5006667
• 摩尔折射率: 93.1109 cm^3
• 极化性: 34.881374 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.67
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5