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

• ChemBase编号: 657214
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)Cc1cc(c(cc1C)OCC)C(C)C
• Canonical SMILES: CCOc1cc(C)c(cc1C(C)C)CN1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C21H34N2O3/c1-5-26-21-10-16(4)17(11-18(21)15(2)3)12-22-13-19(20(24)14-22)23-6-8-25-9-7-23/h10-11,15,19-20,24H,5-9,12-14H2,1-4H3/t19-,20-/m0/s1
• InChIKey: OSXARLWHZKVABO-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0019195337
• LogD (pH = 7.4): 1.7425096
• Log P: 2.9302611
• 摩尔折射率: 105.8018 cm^3
• 极化性: 41.376743 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.63
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6