1-(1-{4-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 759932
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(c(n(c(c1)C)c1ccc(C(=O)N2C[C@H]([C@](CC2)(O)C)C)cc1)C)C(=O)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)c1ccc(cc1)n1c(C)cc(c1C)C(=O)C
• InChI: InChI=1S/C22H28N2O3/c1-14-13-23(11-10-22(14,5)27)21(26)18-6-8-19(9-7-18)24-15(2)12-20(16(24)3)17(4)25/h6-9,12,14,27H,10-11,13H2,1-5H3/t14-,22+/m1/s1
• InChIKey: WHYCRHGKOWBNOA-PEBXRYMYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{4-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]phenyl}-2,5-dimethylpyrrol-3-yl)ethanone
• 别名: 1-[1-(4-{[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]carbonyl}phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 14.696357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2674866
• LogD (pH = 7.4): 2.2674868
• Log P: 2.2674868
• 摩尔折射率: 118.1633 cm^3
• 极化性: 41.186638 Å^3
• 极化表面积: 62.54 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: 1
• Log P: 2.25
• LOG S: -3.81
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3