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

• ChemBase编号: 793079
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C22H36N4O/c1-21(2,3)19-14-17(23-24-19)15-25-12-10-22(11-13-25)9-8-20(27)26(16-22)18-6-4-5-7-18/h14,18H,4-13,15-16H2,1-3H3,(H,23,24)
• InChIKey: BHIHIYVEDPXIPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0703415
• LogD (pH = 7.4): 2.6826832
• Log P: 3.004601
• 摩尔折射率: 109.8846 cm^3
• 极化性: 42.592262 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.67
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4