(3S,4S)-1-{[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 577395
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(Cc2c(c(c(cc2C)C)CO)C)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C)C
• InChI: InChI=1S/C20H33N3O2/c1-14-9-15(2)18(13-24)16(3)17(14)10-22-11-19(20(25)12-22)23-7-5-21(4)6-8-23/h9,19-20,24-25H,5-8,10-13H2,1-4H3/t19-,20-/m0/s1
• InChIKey: TUQAHRGDDTZKOL-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[3-(hydroxymethyl)-2,4,6-trimethylbenzyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.131299
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.378402
• LogD (pH = 7.4): -0.22461441
• Log P: 1.8112283
• 摩尔折射率: 104.2731 cm^3
• 极化性: 40.23631 Å^3
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -1.63
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 4