3-hexyl-8-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 692341
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1n(cnn1)C)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)CCc1nncn1C
• InChI: InChI=1S/C19H31N5O3/c1-3-4-5-6-11-24-14-19(27-18(24)26)9-12-23(13-10-19)17(25)8-7-16-21-20-15-22(16)2/h15H,3-14H2,1-2H3
• InChIKey: QUFPQIFUKRZOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5444349
• LogD (pH = 7.4): 0.54460675
• Log P: 0.5446089
• 摩尔折射率: 103.4174 cm^3
• 极化性: 39.19337 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.75
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8