(3S,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 572267
• 分子式: C15H21Cl2N3O
• 平均质量: 330.25274
• 单一同位素质量: 329.10616767
• SMILES: c1(CN2C[C@@H]([C@H](C2)O)N2CCCCC2)c(Cl)cncc1Cl
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C15H21Cl2N3O/c16-12-6-18-7-13(17)11(12)8-19-9-14(15(21)10-19)20-4-2-1-3-5-20/h6-7,14-15,21H,1-5,8-10H2/t14-,15-/m0/s1
• InChIKey: CLQWUNLFIRTAAJ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.06

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.184982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1140167
• LogD (pH = 7.4): 0.5276492
• Log P: 2.0319774
• 摩尔折射率: 85.8782 cm^3
• 极化性: 33.85917 Å^3
• 极化表面积: 39.6 Å^2