(3R,4R)-1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-4-ethylpiperidine-3,4-diol

• ChemBase编号: 647154
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C20H26N2O3/c1-4-20(25)10-11-21(13-18(20)23)19(24)17-12-14(2)22(15(17)3)16-8-6-5-7-9-16/h5-9,12,18,23,25H,4,10-11,13H2,1-3H3/t18-,20-/m1/s1
• InChIKey: JLYNGBATVMKCSL-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2,5-dimethyl-1-phenyl-1H-pyrrole-3-carbonyl)-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.3815365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0627434
• LogD (pH = 7.4): 2.062743
• Log P: 2.0627434
• 摩尔折射率: 108.9652 cm^3
• 极化性: 38.07 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.52
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3