9-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 590807
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC2(CC1)OCCCC2O)C)C
• InChI: InChI=1S/C18H29N3O3/c1-13(2)11-14-12-15(20(3)19-14)17(23)21-8-6-18(7-9-21)16(22)5-4-10-24-18/h12-13,16,22H,4-11H2,1-3H3
• InChIKey: IKMZZXWGSSHWPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 0.8429258
• LogD (pH = 7.4): 0.84300935
• Log P: 0.84301054
• 摩尔折射率: 103.9473 cm^3
• 极化性: 35.48091 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 0.23
• LOG S: -3.15
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3