8-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 376663
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC2(CN(C(=O)CC2)C(C)C)CCC1
• Canonical SMILES: CC(N1CC2(CCCN(C2)c2nc(C)ncc2S(=O)(=O)C)CCC1=O)C
• InChI: InChI=1S/C18H28N4O3S/c1-13(2)22-12-18(8-6-16(22)23)7-5-9-21(11-18)17-15(26(4,24)25)10-19-14(3)20-17/h10,13H,5-9,11-12H2,1-4H3
• InChIKey: FTGCTUJIEBNZNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-isopropyl-8-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-isopropyl-8-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.545
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.114086
• LogD (pH = 7.4): 1.1143205
• Log P: 1.1143235
• 摩尔折射率: 102.2679 cm^3
• 极化性: 39.32223 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.57
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3