7-methyl-2-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 581092
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2oc(cc2)CSc2[nH]cnn2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C17H21N5O3S/c1-21-7-2-5-17(15(21)24)6-8-22(10-17)14(23)13-4-3-12(25-13)9-26-16-18-11-19-20-16/h3-4,11H,2,5-10H2,1H3,(H,18,19,20)
• InChIKey: RFXKVKJOHRVGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 8.834157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09862822
• LogD (pH = 7.4): -0.11235157
• Log P: -0.098271795
• 摩尔折射率: 100.0301 cm^3
• 极化性: 36.90048 Å^3
• 极化表面积: 95.33 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: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.98
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 4