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

• ChemBase编号: 842673
• 分子式: C15H21ClN2O2
• 平均质量: 296.79244
• 单一同位素质量: 296.1291556
• SMILES: N1(C(=O)c2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H21ClN2O2/c1-17(2)7-11-8-18(9-12(11)10-19)15(20)13-5-3-4-6-14(13)16/h3-6,11-12,19H,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: WBZRRCXEHVUIBF-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3639143
• LogD (pH = 7.4): -0.8811752
• Log P: 0.9295288
• 摩尔折射率: 81.6054 cm^3
• 极化性: 31.20451 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.79
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4