8-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 586616
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)N1CCC2(CC1)CCCO2)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13-17(14(2)22(3)20-13)15-12-16(23(4)21-15)18(25)24-9-7-19(8-10-24)6-5-11-26-19/h12H,5-11H2,1-4H3
• InChIKey: MALCQQQCWGXKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[(1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazol-5-yl)carbonyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.70069265
• LogD (pH = 7.4): 0.701706
• Log P: 0.7017189
• 摩尔折射率: 123.0256 cm^3
• 极化性: 38.759335 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.93
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 2