2-methyl-8-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 737734
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(Cn3nccc3)ccc1)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H28N4O2/c1-23-16-21(13-19(23)20(26)27)6-10-24(11-7-21)14-17-4-2-5-18(12-17)15-25-9-3-8-22-25/h2-5,8-9,12,19H,6-7,10-11,13-16H2,1H3,(H,26,27)
• InChIKey: HRWOSTWVTGSRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-[3-(1H-pyrazol-1-ylmethyl)benzyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4932709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4995556
• LogD (pH = 7.4): -1.7579035
• Log P: -0.72547567
• 摩尔折射率: 116.8822 cm^3
• 极化性: 40.848568 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.96
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5