5-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

• ChemBase编号: 471004
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: N1(C(=O)c2[nH]cc(c2)C#N)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C12H15N3O3/c1-12(18)2-3-15(7-10(12)16)11(17)9-4-8(5-13)6-14-9/h4,6,10,14,16,18H,2-3,7H2,1H3/t10-,12+/m0/s1
• InChIKey: AFOCTVNSRGRSLQ-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
• 别名: 5-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 11.149257
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.96443975
• LogD (pH = 7.4): -0.96451324
• Log P: -0.96443874
• 摩尔折射率: 64.7473 cm^3
• 极化性: 24.347183 Å^3
• 极化表面积: 100.35 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: 3
• Log P: -1.4
• LOG S: -1.4
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 1