{3-[(3-ethyl-1H-pyrazol-5-yl)methyl]-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 861518
• 分子式: C20H36N4OS
• 平均质量: 380.59104
• 单一同位素质量: 380.26098279
• SMILES: c1([nH]nc(c1)CC)CN1CC(C2(CC1)CCN(CC2)CCCSC)CO
• Canonical SMILES: CSCCCN1CCC2(CC1)CCN(CC2CO)Cc1[nH]nc(c1)CC
• InChI: InChI=1S/C20H36N4OS/c1-3-18-13-19(22-21-18)15-24-11-7-20(17(14-24)16-25)5-9-23(10-6-20)8-4-12-26-2/h13,17,25H,3-12,14-16H2,1-2H3,(H,21,22)
• InChIKey: QTIBLYVKJYMKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-ethyl-1H-pyrazol-5-yl)methyl]-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {3-[(5-ethyl-2H-pyrazol-3-yl)methyl]-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: {3-[(3-ethyl-1H-pyrazol-5-yl)methyl]-9-[3-(methylthio)propyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.491446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.279136
• LogD (pH = 7.4): -1.1455814
• Log P: 1.629357
• 摩尔折射率: 113.2134 cm^3
• 极化性: 43.63686 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.48
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8