8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 692205
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC2(OC(=O)NC2)CCC1)C)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H24N4O3/c1-11-12(2)18-19-13(11)4-5-14(21)20-8-3-6-16(7-9-20)10-17-15(22)23-16/h3-10H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: IYGPJLOXSQKVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.835975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5057378
• LogD (pH = 7.4): 0.5059725
• Log P: 0.5059769
• 摩尔折射率: 86.0511 cm^3
• 极化性: 32.63164 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.71
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3