7-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 581946
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC2(COCC2)CCC1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCCC2(C1)COCC2
• InChI: InChI=1S/C16H22N4O2S/c1-19-12-17-18-15(19)23-14-4-3-13(22-14)9-20-7-2-5-16(10-20)6-8-21-11-16/h3-4,12H,2,5-11H2,1H3
• InChIKey: BMJBQMZMKIYUET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0151604
• LogD (pH = 7.4): 0.7578205
• Log P: 1.5640963
• 摩尔折射率: 92.276 cm^3
• 极化性: 34.909763 Å^3
• 极化表面积: 56.32 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: 0
• Log P: 2.5
• LOG S: -2.82
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4