2-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 598084
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: c1(S(=O)(=O)C)c(nc(N2CC3(CC2)CCNCC3)nc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C18H29N5O2S/c1-26(24,25)15-12-21-17(22-16(15)14-3-2-7-20-11-14)23-10-6-18(13-23)4-8-19-9-5-18/h12,14,19-20H,2-11,13H2,1H3
• InChIKey: VOHMXNXQEAWVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane
• 别名: 2-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 19.604584
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.2886
• LogD (pH = 7.4): -4.5573745
• Log P: 0.0765563
• 摩尔折射率: 103.6105 cm^3
• 极化性: 40.40826 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.45
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3