[(3R,4R)-1-benzoyl-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 356811
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(C(=O)c2ccccc2)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1ccccc1
• InChI: InChI=1S/C18H29N3O2/c1-19(2)9-10-20(3)11-16-12-21(13-17(16)14-22)18(23)15-7-5-4-6-8-15/h4-8,16-17,22H,9-14H2,1-3H3/t16-,17-/m1/s1
• InChIKey: QLDOGIGZSSYWRJ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.333213
• LogD (pH = 7.4): -1.7174028
• Log P: 0.34412864
• 摩尔折射率: 94.8197 cm^3
• 极化性: 36.360893 Å^3
• 极化表面积: 47.02 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: -0.37
• LOG S: -2.52
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7