8-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 412610
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C(c1cc([nH]n1)Cn1nc(cc1C)C)N1CCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C17H22N6O3/c1-11-7-12(2)23(21-11)9-13-8-14(20-19-13)15(24)22-5-3-17(4-6-22)10-18-16(25)26-17/h7-8H,3-6,9-10H2,1-2H3,(H,18,25)(H,19,20)
• InChIKey: FWZVXJVZESHEPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.127436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23669443
• LogD (pH = 7.4): -0.2417968
• Log P: -0.23390235
• 摩尔折射率: 105.7497 cm^3
• 极化性: 35.113354 Å^3
• 极化表面积: 105.14 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: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.37
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 3