2-[7-(hydroxymethyl)-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-ol

• ChemBase编号: 385165
• 分子式: C17H28N2O2S
• 平均质量: 324.48142
• 单一同位素质量: 324.18714915
• SMILES: N1(CC(C2(CC1)CCN(CC2)CCO)CO)Cc1cscc1
• Canonical SMILES: OCCN1CCC2(CC1)CCN(CC2CO)Cc1cscc1
• InChI: InChI=1S/C17H28N2O2S/c20-9-8-18-5-2-17(3-6-18)4-7-19(12-16(17)13-21)11-15-1-10-22-14-15/h1,10,14,16,20-21H,2-9,11-13H2
• InChIKey: SMWDKGQPRGDCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[7-(hydroxymethyl)-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-ol
• IUPAC传统名: 2-[7-(hydroxymethyl)-9-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanol
• 别名: 2-[7-(hydroxymethyl)-9-(3-thienylmethyl)-3,9-diazaspiro[5.5]undec-3-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.193249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.6057496
• LogD (pH = 7.4): -2.4420898
• Log P: 0.6553695
• 摩尔折射率: 91.9909 cm^3
• 极化性: 35.750496 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 0.97
• LOG S: -1.39
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5