1-[1-(hydroxymethyl)-9-[3-(1H-pyrazol-1-yl)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 537290
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: N1(C(=O)CSC)CC(C2(CC1)CCN(CC2)CCCn1nccc1)CO
• Canonical SMILES: CSCC(=O)N1CCC2(C(C1)CO)CCN(CC2)CCCn1cccn1
• InChI: InChI=1S/C19H32N4O2S/c1-26-16-18(25)22-13-6-19(17(14-22)15-24)4-11-21(12-5-19)8-3-10-23-9-2-7-20-23/h2,7,9,17,24H,3-6,8,10-16H2,1H3
• InChIKey: ZPUBRDXOEHJYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(hydroxymethyl)-9-[3-(1H-pyrazol-1-yl)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[1-(hydroxymethyl)-9-[3-(pyrazol-1-yl)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-(methylsulfanyl)ethanone
• 别名: {3-[(methylthio)acetyl]-9-[3-(1H-pyrazol-1-yl)propyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.412909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4634488
• LogD (pH = 7.4): -2.3757231
• Log P: -0.029433912
• 摩尔折射率: 118.5894 cm^3
• 极化性: 41.487835 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.53
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7