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

• ChemBase编号: 337114
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(NC(=O)N2CCC3(OC(=O)N(C3)C)CCC2)n(ncc1)c1ccccc1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C19H23N5O3/c1-22-14-19(27-18(22)26)9-5-12-23(13-10-19)17(25)21-16-8-11-20-24(16)15-6-3-2-4-7-15/h2-4,6-8,11H,5,9-10,12-14H2,1H3,(H,21,25)
• InChIKey: KWXYNMZNBQXFQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.931034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6424413
• LogD (pH = 7.4): 1.6424688
• Log P: 1.6424704
• 摩尔折射率: 100.9172 cm^3
• 极化性: 38.618748 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: 1.82
• LOG S: -3.45
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2