3-methyl-N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

• ChemBase编号: 365928
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Nc1cc(nn1C)c1cccnc1
• InChI: InChI=1S/C18H22N6O3/c1-22-11-18(27-17(22)26)6-4-8-24(12-18)16(25)20-15-9-14(21-23(15)2)13-5-3-7-19-10-13/h3,5,7,9-10H,4,6,8,11-12H2,1-2H3,(H,20,25)
• InChIKey: QMIOGTRJHZOTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• IUPAC传统名: 3-methyl-N-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide
• 别名: 3-methyl-N-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.16298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72170466
• LogD (pH = 7.4): 0.739719
• Log P: 0.7399554
• 摩尔折射率: 109.2008 cm^3
• 极化性: 38.331657 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.4
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 2