(3R,4S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 520551
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: N1(C(=O)c2[nH]c(cc2)CC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C14H22N2O2/c1-4-11-5-6-12(15-11)13(17)16-8-7-14(3,18)10(2)9-16/h5-6,10,15,18H,4,7-9H2,1-3H3/t10-,14+/m1/s1
• InChIKey: XKABBJYLSOUHHL-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(5-ethyl-1H-pyrrole-2-carbonyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.808115
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0711669
• LogD (pH = 7.4): 1.0711669
• Log P: 1.071167
• 摩尔折射率: 72.0187 cm^3
• 极化性: 27.263094 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.49
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2