(3S,4S)-1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 455279
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCCC1)Cc1cc(c(cc1C)OC)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C21H34N2O2/c1-15(2)18-11-17(16(3)10-21(18)25-4)12-22-13-19(20(24)14-22)23-8-6-5-7-9-23/h10-11,15,19-20,24H,5-9,12-14H2,1-4H3/t19-,20-/m0/s1
• InChIKey: LYXMAMDOUJXEGH-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-methoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(5-isopropyl-4-methoxy-2-methylphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(5-isopropyl-4-methoxy-2-methylbenzyl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19582787
• LogD (pH = 7.4): 1.7176278
• Log P: 3.6423197
• 摩尔折射率: 104.1207 cm^3
• 极化性: 40.695972 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.47
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5