5-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 736467
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: N1(C(=O)c2ncc(nc2)O)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C14H21N3O4/c1-13(2)8-17(5-4-14(13,20)9-21-3)12(19)10-6-16-11(18)7-15-10/h6-7,20H,4-5,8-9H2,1-3H3,(H,16,18)/t14-/m1/s1
• InChIKey: DDPWRQJFZUKZGN-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]pyrazin-2-ol
• 别名: 5-{[(4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]carbonyl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.695545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.32086343
• LogD (pH = 7.4): -0.3229974
• Log P: -0.32083613
• 摩尔折射率: 75.9551 cm^3
• 极化性: 29.23559 Å^3
• 极化表面积: 95.78 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: 6
• 质子供体: 2
• Log P: -0.9
• LOG S: -1.9
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 3