(3R)-1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-ol

• ChemBase编号: 757485
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(Cc2cc(c(cc2)OCC=C(C)C)OC)C[C@@H](CC1)O
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)CN1CC[C@H](C1)O
• InChI: InChI=1S/C17H25NO3/c1-13(2)7-9-21-16-5-4-14(10-17(16)20-3)11-18-8-6-15(19)12-18/h4-5,7,10,15,19H,6,8-9,11-12H2,1-3H3/t15-/m1/s1
• InChIKey: COVQTHSSVCHMIK-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)pyrrolidin-3-ol
• 别名: (3R)-1-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25055245
• LogD (pH = 7.4): 1.5138333
• Log P: 2.218646
• 摩尔折射率: 85.5042 cm^3
• 极化性: 33.11053 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.38
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6