9-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 787355
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CCC3(CC2)OCCCC3O)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C21H27N3O3/c1-15-13-16(2)24(22-15)18-6-3-5-17(14-18)20(26)23-10-8-21(9-11-23)19(25)7-4-12-27-21/h3,5-6,13-14,19,25H,4,7-12H2,1-2H3
• InChIKey: NMPFWQSHLMDQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3470916
• LogD (pH = 7.4): 1.3483889
• Log P: 1.3484056
• 摩尔折射率: 104.9013 cm^3
• 极化性: 40.1918 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.12
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2