9-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 476124
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C16H27N3O3/c1-13-14(12-19(17-13)8-9-20)11-18-6-4-16(5-7-18)15(21)3-2-10-22-16/h12,15,20-21H,2-11H2,1H3
• InChIKey: QZMWVBLIWDEPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.969867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.118622
• LogD (pH = 7.4): -1.3463506
• Log P: -0.5558119
• 摩尔折射率: 96.2565 cm^3
• 极化性: 32.9343 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.47
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 4