4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase编号: 406789
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC2(OCC1)CNCCOC2
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C16H23N5O3S/c1-20-12-18-19-15(20)25-14-3-2-13(24-14)8-21-5-7-23-16(10-21)9-17-4-6-22-11-16/h2-3,12,17H,4-11H2,1H3
• InChIKey: FKAOPKCEVDARNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC传统名: 4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• 别名: 4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.935708
• LogD (pH = 7.4): -1.4633665
• Log P: 0.26406556
• 摩尔折射率: 96.9032 cm^3
• 极化性: 37.160408 Å^3
• 极化表面积: 77.58 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: 7
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.86
• 极化表面积: 77.58 Å^2
• 可自由旋转的化学键: 4