{9-[3-(methylsulfanyl)propyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 611321
• 分子式: C19H32N2OS2
• 平均质量: 368.60018
• 单一同位素质量: 368.19560565
• SMILES: N1(CC(C2(CC1)CCN(CC2)CCCSC)CO)Cc1cscc1
• Canonical SMILES: CSCCCN1CCC2(CC1)CCN(CC2CO)Cc1cscc1
• InChI: InChI=1S/C19H32N2OS2/c1-23-11-2-7-20-8-4-19(5-9-20)6-10-21(14-18(19)15-22)13-17-3-12-24-16-17/h3,12,16,18,22H,2,4-11,13-15H2,1H3
• InChIKey: SVNZNTGWKPHFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[3-(methylsulfanyl)propyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[3-(methylsulfanyl)propyl]-3-(thiophen-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[3-(methylthio)propyl]-3-(3-thienylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.218992
• LogD (pH = 7.4): -1.2892784
• Log P: 2.3537078
• 摩尔折射率: 107.5359 cm^3
• 极化性: 41.873795 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.9
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7