(4S)-1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 616009
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccc(o1)CN(C)C
• InChI: InChI=1S/C17H28N2O4/c1-16(2)11-19(9-8-17(16,21)12-22-5)15(20)14-7-6-13(23-14)10-18(3)4/h6-7,21H,8-12H2,1-5H3/t17-/m1/s1
• InChIKey: MRRYEGUYUJXKCC-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-1-{5-[(dimethylamino)methyl]-2-furoyl}-4-(methoxymethyl)-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6929771
• LogD (pH = 7.4): -0.031262193
• Log P: 0.3594107
• 摩尔折射率: 89.1576 cm^3
• 极化性: 34.266304 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.2
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5