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

• ChemBase编号: 417606
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C17H28N2O2/c1-4-21-17-8-6-5-7-14(17)10-19-11-15(9-18(2)3)16(12-19)13-20/h5-8,15-16,20H,4,9-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: FIYWZXGMCDPTAU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(2-ethoxybenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8963947
• LogD (pH = 7.4): -1.3159527
• Log P: 1.1680251
• 摩尔折射率: 87.6833 cm^3
• 极化性: 34.210136 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: 1.33
• LOG S: -1.46
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7