8-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 364600
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2c(C)n[nH]c2C2CC2)CCC1=O)C
• InChI: InChI=1S/C21H33N5O2/c1-15-18(19(23-22-15)16-5-6-16)20(28)26-10-4-8-21(14-26)9-7-17(27)25(13-21)12-11-24(2)3/h16H,4-14H2,1-3H3,(H,22,23)
• InChIKey: MQNSIUWFFBZHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 11.859908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4659555
• LogD (pH = 7.4): -0.7101639
• Log P: 0.38921836
• 摩尔折射率: 110.579 cm^3
• 极化性: 41.68754 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.84
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 5