8-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 793305
• 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)N1CCC2(OC(=O)NC2)CC1)C)c1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-14-17(15(2)24(22-14)16-6-4-3-5-7-16)12-18(25)23-10-8-20(9-11-23)13-21-19(26)27-20/h3-7H,8-13H2,1-2H3,(H,21,26)
• InChIKey: HMVMXLYYHCAKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.510563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.068811
• LogD (pH = 7.4): 1.0696986
• Log P: 1.0697129
• 摩尔折射率: 101.4539 cm^3
• 极化性: 39.16263 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 2.56
• LOG S: -4.07
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3