2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methyl-4H-pyran-4-one

• ChemBase编号: 817609
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)c2cc(=O)cc(o2)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C18H26N2O4/c1-13-7-16(22)8-17(24-13)18(23)20-10-14(15(11-20)12-21)9-19-5-3-2-4-6-19/h7-8,14-15,21H,2-6,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: ZUXIQONBRPFPTM-HUUCEWRRSA-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]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
• 别名: 2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0288274
• LogD (pH = 7.4): -1.3113893
• Log P: -0.03409971
• 摩尔折射率: 94.6883 cm^3
• 极化性: 35.35495 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.59
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4