4-(5-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 693395
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C19H24N4O2/c1-22-9-6-19(13-22)7-10-23(11-8-19)18(25)17-12-16(20-21-17)14-2-4-15(24)5-3-14/h2-5,12,24H,6-11,13H2,1H3,(H,20,21)
• InChIKey: KXXZUIPXKJTSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 4-(5-{2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 4-{5-[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-1H-pyrazol-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 8.969389
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7511542
• LogD (pH = 7.4): -0.4246646
• Log P: 0.78464186
• 摩尔折射率: 98.1754 cm^3
• 极化性: 38.169014 Å^3
• 极化表面积: 72.46 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: 2
• Log P: 1.49
• LOG S: -2.38
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 2