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

• ChemBase编号: 701024
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)N1CCCCC1)CC
• InChI: InChI=1S/C22H35N3O3/c1-2-23(12-13-26)14-19-15-25(16-20(19)17-27)22(28)18-6-8-21(9-7-18)24-10-4-3-5-11-24/h6-9,19-20,26-27H,2-5,10-17H2,1H3/t19-,20-/m1/s1
• InChIKey: RKQOGNMTJZBZTP-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3807237
• LogD (pH = 7.4): -0.9214791
• Log P: 0.9506
• 摩尔折射率: 114.4121 cm^3
• 极化性: 43.230644 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.55
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 8