[(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 591236
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1cc(C=C)ccc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccc(c1)C=C)C
• InChI: InChI=1S/C18H28N2O/c1-4-15-7-6-8-16(9-15)10-20-12-17(11-19(3)5-2)18(13-20)14-21/h4,6-9,17-18,21H,1,5,10-14H2,2-3H3/t17-,18-/m1/s1
• InChIKey: CPIPHBTVXBQOIC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(3-ethenylphenyl)methyl]-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-(3-vinylbenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• 摩尔折射率: 90.9064 cm^3
• 极化性: 35.24637 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.418182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4625678
• LogD (pH = 7.4): -0.93501174
• Log P: 2.0623984

Provided by Chembridge

• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.91