7-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 429730
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(nc(c(c1C)CC(=O)N1CC2(OC(=O)N(C2)C)CC1)C)c1ccccc1
• Canonical SMILES: CN1CC2(OC1=O)CCN(C2)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-14-17(15(2)24(21-14)16-7-5-4-6-8-16)11-18(25)23-10-9-20(13-23)12-22(3)19(26)27-20/h4-8H,9-13H2,1-3H3
• InChIKey: CFBJAEHWZASBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2325275
• LogD (pH = 7.4): 1.2334179
• Log P: 1.2334293
• 摩尔折射率: 101.4852 cm^3
• 极化性: 39.16263 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.4
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3