4-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 698541
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(cn(c(c1)C#N)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H27N3O2/c1-14-11-21(13-15-9-17(10-19)20(2)12-15)6-5-18(14,22)16-3-7-23-8-4-16/h9,12,14,16,22H,3-8,11,13H2,1-2H3/t14-,18+/m1/s1
• InChIKey: MBTSTNZPVTYJKN-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.273054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6945661
• LogD (pH = 7.4): 0.06471861
• Log P: 1.1372387
• 摩尔折射率: 91.1791 cm^3
• 极化性: 35.107033 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.11
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3