(3S,4S)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 688572
• 分子式: C12H17ClN2O3
• 平均质量: 272.72798
• 单一同位素质量: 272.09277009
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)n(cc(c1)Cl)C
• Canonical SMILES: Clc1cn(c(c1)C(=O)N1CC[C@]([C@H](C1)O)(C)O)C
• InChI: InChI=1S/C12H17ClN2O3/c1-12(18)3-4-15(7-10(12)16)11(17)9-5-8(13)6-14(9)2/h5-6,10,16,18H,3-4,7H2,1-2H3/t10-,12-/m0/s1
• InChIKey: KOMZPCGEBGUPIR-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0071857385
• LogD (pH = 7.4): 0.0071854265
• Log P: 0.0071858
• 摩尔折射率: 68.7272 cm^3
• 极化性: 26.181871 Å^3
• 极化表面积: 65.7 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: 3
• 质子供体: 2
• Log P: -0.76
• LOG S: -1.85
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 1