[(3R,4R)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 406226
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C20H32N2O2/c1-21(2)12-17-13-22(14-18(17)15-23)11-16-7-9-20(10-8-16)24-19-5-3-4-6-19/h7-10,17-19,23H,3-6,11-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: GSKPPLZWTPGXLU-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[4-(cyclopentyloxy)benzyl]-4-[(dimethylamino)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): -3.0661688
• LogD (pH = 7.4): -0.43951878
• Log P: 2.165919
• 摩尔折射率: 99.3479 cm^3
• 极化性: 39.009098 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: 2.29
• LOG S: -2.57
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7