3-hexyl-8-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 717482
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCn1nccc1C)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)CCn1nccc1C
• InChI: InChI=1S/C20H32N4O3/c1-3-4-5-6-12-23-16-20(27-19(23)26)9-14-22(15-10-20)18(25)8-13-24-17(2)7-11-21-24/h7,11H,3-6,8-10,12-16H2,1-2H3
• InChIKey: TWXYGTPYVFBUIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7939599
• LogD (pH = 7.4): 1.7943397
• Log P: 1.7943444
• 摩尔折射率: 114.8528 cm^3
• 极化性: 40.04189 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.8
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8