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

• ChemBase编号: 757662
• 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)CCn1nc(cc1C)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCn1nc(cc1C)C)C
• InChI: InChI=1S/C20H32N4O3/c1-5-6-16(3)23-14-20(27-19(23)26)8-11-22(12-9-20)18(25)7-10-24-17(4)13-15(2)21-24/h13,16H,5-12,14H2,1-4H3
• InChIKey: ZJOPWEQBNMKJTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-(1-methylbutyl)-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): 1.4501214
• LogD (pH = 7.4): 1.453114
• Log P: 1.4531523
• 摩尔折射率: 114.6611 cm^3
• 极化性: 39.96362 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.58
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6