5-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 720220
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H21N3O3/c1-10-11(7-17)13(20)18-8-12(10)14(21)19-6-5-16(4,22)15(2,3)9-19/h8,22H,5-6,9H2,1-4H3,(H,18,20)/t16-/m0/s1
• InChIKey: BHRLDYJSOPBBRT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]carbonyl}-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.0053854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29396313
• LogD (pH = 7.4): -0.7156412
• Log P: -0.2821434
• 摩尔折射率: 82.1175 cm^3
• 极化性: 31.176918 Å^3
• 极化表面积: 93.43 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: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.93
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 1