3-{[7-(hydroxymethyl)-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl}phenol

• ChemBase编号: 685445
• 分子式: C21H34N2O2S
• 平均质量: 378.57186
• 单一同位素质量: 378.23409934
• SMILES: C12(C(CN(CC1)CCCSC)CO)CCN(Cc1cc(O)ccc1)CC2
• Canonical SMILES: CSCCCN1CCC2(C(C1)CO)CCN(CC2)Cc1cccc(c1)O
• InChI: InChI=1S/C21H34N2O2S/c1-26-13-3-9-22-10-6-21(19(16-22)17-24)7-11-23(12-8-21)15-18-4-2-5-20(25)14-18/h2,4-5,14,19,24-25H,3,6-13,15-17H2,1H3
• InChIKey: VBYBDSJQACDUJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[7-(hydroxymethyl)-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl}phenol
• IUPAC传统名: 3-{[7-(hydroxymethyl)-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl}phenol
• 别名: 3-({7-(hydroxymethyl)-9-[3-(methylthio)propyl]-3,9-diazaspiro[5.5]undec-3-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.3425865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.021093
• LogD (pH = 7.4): -1.2247947
• Log P: 1.3789412
• 摩尔折射率: 112.411 cm^3
• 极化性: 43.836388 Å^3
• 极化表面积: 46.94 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: 2
• Log P: 1.94
• LOG S: -2.03
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7