9-(3-methyl-1H-pyrazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 384214
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)[nH]nc(c1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2[nH]nc(c2)C)CCC1=O
• InChI: InChI=1S/C19H29N5O2/c1-14-11-16(21-20-14)18(26)23-9-6-19(7-10-23)5-3-17(25)24(13-19)15-4-8-22(2)12-15/h11,15H,3-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: IDXRWDKXKYYGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methyl-1H-pyrazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-methyl-2H-pyrazole-3-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.857382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1578524
• LogD (pH = 7.4): -1.3850325
• Log P: -0.64155453
• 摩尔折射率: 100.834 cm^3
• 极化性: 38.09367 Å^3
• 极化表面积: 72.54 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: 1
• Log P: -0.8
• LOG S: -2.45
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2