1-{[(3R,4R)-4-(hydroxymethyl)-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 377797
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C17H26N2O3S/c1-12-2-3-16(23-12)17(22)19-9-13(14(10-19)11-20)8-18-6-4-15(21)5-7-18/h2-3,13-15,20-21H,4-11H2,1H3/t13-,14-/m1/s1
• InChIKey: ODNDSCBEUXNFNU-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(5-methyl-2-thienyl)carbonyl]pyrrolidin-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8600774
• LogD (pH = 7.4): -1.1716751
• Log P: 0.20228589
• 摩尔折射率: 92.4711 cm^3
• 极化性: 35.19275 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.63
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4