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

• ChemBase编号: 668422
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C15H19N5O3S/c1-19-10-17-18-13(19)24-12-4-3-11(22-12)7-20-6-2-5-15(9-20)8-16-14(21)23-15/h3-4,10H,2,5-9H2,1H3,(H,16,21)
• InChIKey: BAGSXNLYIXVQAC-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)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.224072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9041167
• LogD (pH = 7.4): 0.6650146
• Log P: 0.94089633
• 摩尔折射率: 90.619 cm^3
• 极化性: 34.34619 Å^3
• 极化表面积: 85.42 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: 1.36
• LOG S: -1.9
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4