5-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 610748
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O)C
• InChI: InChI=1S/C14H19N3O2/c1-10-8-17(5-4-14(10,2)19)13(18)12-6-11(7-15)9-16(12)3/h6,9-10,19H,4-5,8H2,1-3H3/t10-,14+/m1/s1
• InChIKey: ZORDOXHYRQGJGJ-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-{[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.7163515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42885545
• LogD (pH = 7.4): 0.42885554
• Log P: 0.42885554
• 摩尔折射率: 72.9633 cm^3
• 极化性: 27.27081 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.06
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 1