2-[7-(hydroxymethyl)-9-(1H-pyrazole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-ol

• ChemBase编号: 732797
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(C(=O)c2n[nH]cc2)CC(C2(CC1)CCN(CC2)CCO)CO
• Canonical SMILES: OCCN1CCC2(CC1)CCN(CC2CO)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C16H26N4O3/c21-10-9-19-6-2-16(3-7-19)4-8-20(11-13(16)12-22)15(23)14-1-5-17-18-14/h1,5,13,21-22H,2-4,6-12H2,(H,17,18)
• InChIKey: MSDSRQXVJNSKTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(hydroxymethyl)-9-(1H-pyrazole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-ol
• IUPAC传统名: 2-[7-(hydroxymethyl)-9-(1H-pyrazole-3-carbonyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanol
• 别名: 2-[7-(hydroxymethyl)-9-(1H-pyrazol-3-ylcarbonyl)-3,9-diazaspiro[5.5]undec-3-yl]ethanol

理论计算性质

JChem

• Acid pKa: 10.344602
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.3118386
• LogD (pH = 7.4): -2.7516997
• Log P: -1.2946359
• 摩尔折射率: 88.5296 cm^3
• 极化性: 33.431 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 3
• Log P: -2.13
• LOG S: -1.04
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 4