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

• ChemBase编号: 514594
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: C12(C(CN(CC2)CCCSC)CO)CCN(Cc2cnccc2)CC1
• Canonical SMILES: CSCCCN1CCC2(C(C1)CO)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C20H33N3OS/c1-25-13-3-9-22-10-5-20(19(16-22)17-24)6-11-23(12-7-20)15-18-4-2-8-21-14-18/h2,4,8,14,19,24H,3,5-7,9-13,15-17H2,1H3
• InChIKey: KEKJKXZQKHFLGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.802156
• LogD (pH = 7.4): -2.0116487
• Log P: 1.3555934
• 摩尔折射率: 108.2732 cm^3
• 极化性: 42.336155 Å^3
• 极化表面积: 39.6 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: 1.19
• LOG S: -0.56
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7