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

• ChemBase编号: 585266
• 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)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C23H33N5O/c1-22(2,3)20-13-19(25-26-20)16-27-11-8-23(9-12-27)7-6-21(29)28(17-23)15-18-5-4-10-24-14-18/h4-5,10,13-14H,6-9,11-12,15-17H2,1-3H3,(H,25,26)
• InChIKey: ZLLFMPVXYMWSEC-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-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 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
• Acid pKa: 13.915063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15016662
• LogD (pH = 7.4): 1.8337724
• Log P: 2.1567
• 摩尔折射率: 115.9271 cm^3
• 极化性: 44.64714 Å^3

Provided by Chembridge

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.4