(3S,4S)-4-methyl-1-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidine-3,4-diol

• ChemBase编号: 488572
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1c(nc(cc1N1C[C@@H]([C@](CC1)(O)C)O)C)N1CCOCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCOCC1)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H24N4O3/c1-11-9-13(19-4-3-15(2,21)12(20)10-19)17-14(16-11)18-5-7-22-8-6-18/h9,12,20-21H,3-8,10H2,1-2H3/t12-,15-/m0/s1
• InChIKey: LCURXXDTBKEUQP-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[6-methyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.468187
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3457049
• LogD (pH = 7.4): -0.03240883
• Log P: 0.360278
• 摩尔折射率: 84.9646 cm^3
• 极化性: 31.523031 Å^3
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.03
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 2