4-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 503575
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C17H27N3O2/c1-13-14(8-15(9-18)19(13)4)10-20-7-6-17(21,12-22-5)16(2,3)11-20/h8,21H,6-7,10-12H2,1-5H3/t17-/m1/s1
• InChIKey: ISVPGBMGGHEMAC-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.54841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.438502
• LogD (pH = 7.4): 0.32558525
• Log P: 1.3603894
• 摩尔折射率: 88.4217 cm^3
• 极化性: 33.91574 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.49
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4