N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 641570
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H23N5O3/c1-23-16(12-15(22-23)14-6-3-2-4-7-14)21-17(25)24-10-5-8-19(9-11-24)13-20-18(26)27-19/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,20,26)(H,21,25)
• InChIKey: VFDJONMMDWPXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: N-(2-methyl-5-phenylpyrazol-3-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6137085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7938443
• LogD (pH = 7.4): 1.7939082
• Log P: 1.7939115
• 摩尔折射率: 111.3264 cm^3
• 极化性: 39.2051 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2