2-({[(3R,4R)-1-[4-(dimethylamino)benzoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 453790
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C18H29N3O3/c1-19(2)17-6-4-14(5-7-17)18(24)21-11-15(16(12-21)13-23)10-20(3)8-9-22/h4-7,15-16,22-23H,8-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: BBMVSTMCLUZZHH-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.460114
• LogD (pH = 7.4): -1.8615038
• Log P: -0.25657403
• 摩尔折射率: 97.5215 cm^3
• 极化性: 36.597862 Å^3
• 极化表面积: 67.25 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: 2
• Log P: -0.58
• LOG S: -2.46
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7