N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 648028
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)Nc1n(C)nc(c1c1ccccc1)C
• InChI: InChI=1S/C20H25N5O3/c1-14-16(15-7-4-3-5-8-15)17(24(2)23-14)22-18(26)25-11-6-9-20(10-12-25)13-21-19(27)28-20/h3-5,7-8H,6,9-13H2,1-2H3,(H,21,27)(H,22,26)
• InChIKey: JNAAFQVIHSBTLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: N-(2,5-dimethyl-4-phenylpyrazol-3-yl)-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: N-(1,3-dimethyl-4-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: 12.6213255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5391393
• LogD (pH = 7.4): 1.5394253
• Log P: 1.5394313
• 摩尔折射率: 116.2899 cm^3
• 极化性: 40.96789 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: 2.34
• LOG S: -3.99
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2