3-(1-methyl-1H-pyrazol-4-yl)-1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}propan-1-one

• ChemBase编号: 860496
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: n1n(cc(c1)CCC(=O)N1CCC2(OCCC2)CCC1)C
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C16H25N3O2/c1-18-13-14(12-17-18)4-5-15(20)19-9-2-6-16(8-10-19)7-3-11-21-16/h12-13H,2-11H2,1H3
• InChIKey: OOAGVIPKBQQZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}propan-1-one
• 别名: 8-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9318438
• LogD (pH = 7.4): 0.931946
• Log P: 0.9319473
• 摩尔折射率: 93.0363 cm^3
• 极化性: 31.447067 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.99
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3