methyl 8-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 468193
• 分子式: C21H27N5O5S
• 平均质量: 461.53458
• 单一同位素质量: 461.17328999
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1oc(Sc3n(cnn3)C)cc1)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(o1)Sc1nncn1C)C(=O)OC
• InChI: InChI=1S/C21H27N5O5S/c1-4-11-30-26-17(27)12-16(19(28)29-3)21(26)7-9-25(10-8-21)13-15-5-6-18(31-15)32-20-23-22-14-24(20)2/h4-6,14,16H,1,7-13H2,2-3H3
• InChIKey: AYMBZAWEAPZUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1569052
• LogD (pH = 7.4): 0.504017
• Log P: 0.893305
• 摩尔折射率: 120.3451 cm^3
• 极化性: 45.931557 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.78
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 9