2-[3-methyl-4-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 416579
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: OCCn1cc(c(n1)C)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-18-21(17-26(23-18)12-13-27)16-25-10-8-22(9-11-25)14-20(15-24(22)2)19-6-4-3-5-7-19/h3-7,17,20,27H,8-16H2,1-2H3
• InChIKey: MGSJJYZZCABJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-methyl-4-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)pyrazol-1-yl]ethanol
• 别名: 2-{3-methyl-4-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)methyl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.400525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9012868
• LogD (pH = 7.4): -1.2428825
• Log P: 1.63892
• 摩尔折射率: 121.8362 cm^3
• 极化性: 42.65318 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.53
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5