3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one

• ChemBase编号: 584765
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC2(CC1)OCCCC2O)C)C
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H27N3O3/c1-12-13(2)18-19-14(12)5-6-16(22)20-9-7-17(8-10-20)15(21)4-3-11-23-17/h15,21H,3-11H2,1-2H3,(H,18,19)
• InChIKey: AAMVORBNLLVSLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one
• 别名: 9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.978604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24723326
• LogD (pH = 7.4): 0.24746916
• Log P: 0.24747229
• 摩尔折射率: 88.9053 cm^3
• 极化性: 33.853428 Å^3
• 极化表面积: 78.45 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: 1.15
• LOG S: -2.53
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3