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

• ChemBase编号: 766064
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCOCC1)Cc1c(OCCn2cncc2)cccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)Cc1ccccc1OCCn1ccnc1
• InChI: InChI=1S/C20H28N4O3/c25-19-15-23(14-18(19)24-8-10-26-11-9-24)13-17-3-1-2-4-20(17)27-12-7-22-6-5-21-16-22/h1-6,16,18-19,25H,7-15H2/t18-,19-/m0/s1
• InChIKey: CPOFEQOBQOKBGO-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-4-morpholin-4-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3831432
• LogD (pH = 7.4): -0.14244445
• Log P: 0.7219495
• 摩尔折射率: 103.7617 cm^3
• 极化性: 40.497395 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -0.34
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7