3-(3-chlorophenyl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 733809
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: N1(C(=O)CCc2cc(Cl)ccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-19(2)9-14-10-20(11-15(14)12-21)17(22)7-6-13-4-3-5-16(18)8-13/h3-5,8,14-15,21H,6-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: RJVZQVAILLNGFS-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chlorophenyl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: {(3R*,4R*)-1-[3-(3-chlorophenyl)propanoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9391832
• LogD (pH = 7.4): -0.45644882
• Log P: 1.3542628
• 摩尔折射率: 90.2578 cm^3
• 极化性: 35.075344 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.85
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6