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

• ChemBase编号: 592429
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: c1(C(=O)N2C[C@H]([C@](CC2)(O)C)C)c(n(cc1)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1ccn(c1C)C
• InChI: InChI=1S/C14H22N2O2/c1-10-9-16(8-6-14(10,3)18)13(17)12-5-7-15(4)11(12)2/h5,7,10,18H,6,8-9H2,1-4H3/t10-,14+/m1/s1
• InChIKey: DVIOWIKCCVAMOA-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.85231936
• LogD (pH = 7.4): 0.85231954
• Log P: 0.85231954
• 摩尔折射率: 72.5139 cm^3
• 极化性: 27.184013 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.43
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 1