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

• ChemBase编号: 377677
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC2(CC1)OCCCC2O)C)C
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H29N3O3/c1-13-15(14(2)20(3)19-13)6-7-17(23)21-10-8-18(9-11-21)16(22)5-4-12-24-18/h16,22H,4-12H2,1-3H3
• InChIKey: NMQGKSPCMPSEAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11266076
• LogD (pH = 7.4): 0.11514924
• Log P: 0.11518117
• 摩尔折射率: 104.0954 cm^3
• 极化性: 35.606995 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: 1.0
• LOG S: -2.5
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3