(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol

• ChemBase编号: 444848
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C19H30N2O4/c1-15-13-21(11-7-19(15,23)8-12-24-2)18(22)17-6-5-16(25-17)14-20-9-3-4-10-20/h5-6,15,23H,3-4,7-14H2,1-2H3/t15-,19-/m1/s1
• InChIKey: YLGVWPOYXVCLOL-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[5-(1-pyrrolidinylmethyl)-2-furoyl]-4-piperidinol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.0367584
• LogD (pH = 7.4): -0.28685734
• Log P: 0.33281633
• 摩尔折射率: 97.2211 cm^3
• 极化性: 37.217056 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.403933
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 0.43
• LOG S: -2.12
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5