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

• ChemBase编号: 329244
• 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)CC(C)C)CC2)Cc1ccncc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C23H33N5O/c1-18(2)13-20-14-21(26-25-20)16-27-11-7-23(8-12-27)6-3-22(29)28(17-23)15-19-4-9-24-10-5-19/h4-5,9-10,14,18H,3,6-8,11-13,15-17H2,1-2H3,(H,25,26)
• InChIKey: KVSCLQKVCUTGJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-isobutyl-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: 14.354652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.008208537
• LogD (pH = 7.4): 1.7582514
• Log P: 2.145314
• 摩尔折射率: 116.207 cm^3
• 极化性: 44.647713 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.56
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6