8-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 776888
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC2(OCC(C2)O)CC1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C16H22N4O3S/c1-19-11-17-18-15(19)24-14-3-2-13(23-14)9-20-6-4-16(5-7-20)8-12(21)10-22-16/h2-3,11-12,21H,4-10H2,1H3
• InChIKey: YWFIZIASWIQOTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1373234
• LogD (pH = 7.4): -0.38867813
• Log P: 0.22498874
• 摩尔折射率: 93.694 cm^3
• 极化性: 35.560917 Å^3
• 极化表面积: 76.55 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: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.73
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 4