5-methoxy-9-(3-propyl-1H-pyrazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 714995
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3OC)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC2(CC1)OCCCC2OC
• InChI: InChI=1S/C17H27N3O3/c1-3-5-13-12-14(19-18-13)16(21)20-9-7-17(8-10-20)15(22-2)6-4-11-23-17/h12,15H,3-11H2,1-2H3,(H,18,19)
• InChIKey: LADKNJMBQRLTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-(3-propyl-1H-pyrazole-5-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-(5-propyl-2H-pyrazole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.768955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.075297
• LogD (pH = 7.4): 1.0736326
• Log P: 1.0754418
• 摩尔折射率: 88.9339 cm^3
• 极化性: 33.795322 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.17
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4