(3S,4S)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 734922
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C15H21N3O3/c1-9-11(7-16-13(17-9)10-3-4-10)14(20)18-6-5-15(2,21)12(19)8-18/h7,10,12,19,21H,3-6,8H2,1-2H3/t12-,15-/m0/s1
• InChIKey: MCECCHWQVXSJMX-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4885989
• LogD (pH = 7.4): -0.48850617
• Log P: -0.48850462
• 摩尔折射率: 77.6688 cm^3
• 极化性: 29.477152 Å^3
• 极化表面积: 86.55 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: -1.08
• LOG S: -1.71
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2