[(3R,4R)-4-[(dimethylamino)methyl]-1-[(2-ethoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 792568
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: c1(c2c(ccc1OCC)cccc2)CN1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CCOc1ccc2c(c1CN1C[C@H]([C@H](C1)CO)CN(C)C)cccc2
• InChI: InChI=1S/C21H30N2O2/c1-4-25-21-10-9-16-7-5-6-8-19(16)20(21)14-23-12-17(11-22(2)3)18(13-23)15-24/h5-10,17-18,24H,4,11-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: SGZXKYNVFWLSFI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(2-ethoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(2-ethoxynaphthalen-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(2-ethoxy-1-naphthyl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2794263
• LogD (pH = 7.4): -0.6704678
• Log P: 2.157502
• 摩尔折射率: 104.1335 cm^3
• 极化性: 41.768646 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.88
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7