2-[4-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 469973
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC2(CC1)CN(CC)CC(C2)c1ccccc1)C
• InChI: InChI=1S/C24H36N4O/c1-3-26-16-22(21-7-5-4-6-8-21)15-24(19-26)9-11-27(12-10-24)17-23-18-28(13-14-29)25-20(23)2/h4-8,18,22,29H,3,9-17,19H2,1-2H3
• InChIKey: WJWHQDNFDRYXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-3-methylpyrazol-1-yl]ethanol
• 别名: 2-{4-[(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl]-3-methyl-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.400522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4734004
• LogD (pH = 7.4): -0.7171199
• Log P: 2.475799
• 摩尔折射率: 131.2397 cm^3
• 极化性: 46.342155 Å^3
• 极化表面积: 44.53 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: 2.9
• LOG S: -3.56
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6