2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methyl-4H-pyran-4-one

• ChemBase编号: 388486
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)cc(=O)cc(o1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C18H26N2O4/c1-13-6-16(22)8-17(24-13)18(23)20-10-14(7-15(11-20)12-21)9-19-4-2-3-5-19/h6,8,14-15,21H,2-5,7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: UQSRPBLFUTYIRT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-6-methylpyran-4-one
• 别名: 2-{[(3R*,5R*)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1778672
• LogD (pH = 7.4): -1.5379597
• 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: -0.59
• LOG S: -2.71
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4