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

• ChemBase编号: 775770
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H28N2O3/c1-18(2)9-14-10-19(11-15(14)12-20)8-13-5-6-16(21-3)17(7-13)22-4/h5-7,14-15,20H,8-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: QHEKWUPPXRLVKG-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3069925
• LogD (pH = 7.4): -1.7730712
• Log P: 0.6535459
• 摩尔折射率: 89.3979 cm^3
• 极化性: 34.877884 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -0.97
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7