8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 855888
• 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)CCc1n[nH]c(c1C)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCc1n[nH]c(c1C)C)C
• InChI: InChI=1S/C20H32N4O3/c1-5-6-14(2)24-13-20(27-19(24)26)9-11-23(12-10-20)18(25)8-7-17-15(3)16(4)21-22-17/h14H,5-13H2,1-4H3,(H,21,22)
• InChIKey: PQUDGJAXMYGGJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9525254
• LogD (pH = 7.4): 1.9527614
• Log P: 1.9527644
• 摩尔折射率: 104.5956 cm^3
• 极化性: 39.965336 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 3.15
• LOG S: -4.63
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6