4-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 321516
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C16H27N5O2/c1-12-13(15(23)18-17-12)10-14(22)21-9-8-20(3)16(11-21)4-6-19(2)7-5-16/h4-11H2,1-3H3,(H2,17,18,23)
• InChIKey: DINQSWPROZGQBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-(2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-oxoethyl)-5-methyl-1,2-dihydropyrazol-3-one
• 别名: 4-[2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-2-oxoethyl]-5-methyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 7.892567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.5705934
• LogD (pH = 7.4): -3.279453
• Log P: -2.9044166
• 摩尔折射率: 101.0906 cm^3
• 极化性: 34.394077 Å^3
• 极化表面积: 67.92 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: 1.12
• LOG S: -2.5
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2