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

• ChemBase编号: 582548
• 分子式: C15H22ClN3O3
• 平均质量: 327.80648
• 单一同位素质量: 327.13496926
• SMILES: n1n(cc(c1)Cl)CCC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C15H22ClN3O3/c16-12-10-17-19(11-12)6-3-14(21)18-7-4-15(5-8-18)13(20)2-1-9-22-15/h10-11,13,20H,1-9H2
• InChIKey: ROUFKBIVEDTZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}propan-1-one
• 别名: 9-[3-(4-chloro-1H-pyrazol-1-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): 0.020958643
• LogD (pH = 7.4): 0.020973148
• Log P: 0.020973448
• 摩尔折射率: 94.0344 cm^3
• 极化性: 32.289433 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: 1.11
• LOG S: -2.54
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3