2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-5-methoxy-4H-pyran-4-one

• ChemBase编号: 834019
• 分子式: C18H26N2O5
• 平均质量: 350.40944
• 单一同位素质量: 350.18417194
• SMILES: N1(C(=O)c2cc(=O)c(co2)OC)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C18H26N2O5/c1-24-17-12-25-16(7-15(17)22)18(23)20-9-13(14(10-20)11-21)8-19-5-3-2-4-6-19/h7,12-14,21H,2-6,8-11H2,1H3/t13-,14-/m1/s1
• InChIKey: WTQQOKQSVFSJNN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-5-methoxypyran-4-one
• 别名: 2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3648968
• LogD (pH = 7.4): -1.647459
• Log P: -0.37016937
• 摩尔折射率: 95.5878 cm^3
• 极化性: 36.07543 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.21
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5