4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 494807
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(CC(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)c([nH]nc1C)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H27N5O2/c1-12-14(13(2)20-19-12)10-16(24)22-9-8-21(3)17(11-22)5-4-15(23)18-7-6-17/h4-11H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: MIKNAMATVCQHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.11344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4210825
• LogD (pH = 7.4): -1.6570708
• Log P: -0.97400004
• 摩尔折射率: 93.174 cm^3
• 极化性: 35.267384 Å^3
• 极化表面积: 81.33 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: -0.35
• LOG S: -2.64
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2