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

• ChemBase编号: 672117
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1n(cc(c1)CCC(=O)N1CCC2(CC1)OCCCC2O)C
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCc1cnn(c1)C
• InChI: InChI=1S/C16H25N3O3/c1-18-12-13(11-17-18)4-5-15(21)19-8-6-16(7-9-19)14(20)3-2-10-22-16/h11-12,14,20H,2-10H2,1H3
• InChIKey: LGUNJLHTIYKJFP-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-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 9-[3-(1-methyl-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): -0.2158537
• LogD (pH = 7.4): -0.21575174
• Log P: -0.21575032
• 摩尔折射率: 94.3542 cm^3
• 极化性: 32.092346 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: 0.08
• LOG S: -2.82
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3