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

• ChemBase编号: 726597
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)Nc1cc(n3nccc3)ccc1)CCC2)C
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H21N5O3/c1-21-12-18(26-17(21)25)7-3-9-22(13-18)16(24)20-14-5-2-6-15(11-14)23-10-4-8-19-23/h2,4-6,8,10-11H,3,7,9,12-13H2,1H3,(H,20,24)
• InChIKey: YRAXQOIRLSPQRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.162655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4931625
• LogD (pH = 7.4): 1.4932182
• Log P: 1.4932196
• 摩尔折射率: 96.7985 cm^3
• 极化性: 36.781357 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.88
• LOG S: -2.54
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2