(3S,4S)-4-methyl-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidine-3,4-diol

• ChemBase编号: 663032
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C18H22N2O3/c1-18(23)10-11-20(12-16(18)21)17(22)15-9-8-14(19(15)2)13-6-4-3-5-7-13/h3-9,16,21,23H,10-12H2,1-2H3/t16-,18-/m0/s1
• InChIKey: FOHPQFGOSWZBCM-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]piperidine-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): 0.97036755
• LogD (pH = 7.4): 0.97036725
• Log P: 0.9703676
• 摩尔折射率: 88.9361 cm^3
• 极化性: 35.128933 Å^3
• 极化表面积: 65.7 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: 3
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.1
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 2