9-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 423819
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C23H33N5O/c1-22(2,3)20-14-19(25-26-20)16-27-12-8-23(9-13-27)7-4-21(29)28(17-23)15-18-5-10-24-11-6-18/h5-6,10-11,14H,4,7-9,12-13,15-17H2,1-3H3,(H,25,26)
• InChIKey: JFSJKBCYUZJGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.915063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11283717
• LogD (pH = 7.4): 1.8331624
• Log P: 2.1567
• 摩尔折射率: 115.9271 cm^3
• 极化性: 44.64688 Å^3
• 极化表面积: 65.12 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: 1.89
• LOG S: -2.4
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5