4-{[1-(hydroxymethyl)-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile

• ChemBase编号: 531615
• 分子式: C22H33N3OS
• 平均质量: 387.58192
• 单一同位素质量: 387.23443369
• SMILES: N1(CC(C2(CC1)CCN(CC2)CCCSC)CO)Cc1ccc(C#N)cc1
• Canonical SMILES: CSCCCN1CCC2(CC1)CCN(CC2CO)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C22H33N3OS/c1-27-14-2-10-24-11-7-22(8-12-24)9-13-25(17-21(22)18-26)16-20-5-3-19(15-23)4-6-20/h3-6,21,26H,2,7-14,16-18H2,1H3
• InChIKey: WKLUNOYUCXNQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(hydroxymethyl)-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile
• IUPAC传统名: 4-{[1-(hydroxymethyl)-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl}benzonitrile
• 别名: 4-({1-(hydroxymethyl)-9-[3-(methylthio)propyl]-3,9-diazaspiro[5.5]undec-3-yl}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 15.413728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0403275
• LogD (pH = 7.4): -1.0247483
• Log P: 2.429362
• 摩尔折射率: 116.1517 cm^3
• 极化性: 45.06876 Å^3
• 极化表面积: 50.5 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: 2.11
• LOG S: -3.08
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 7