1-{[(3R,4R)-4-(hydroxymethyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 846044
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C17H26N2O5/c1-23-16-3-2-15(24-16)17(22)19-9-12(13(10-19)11-20)8-18-6-4-14(21)5-7-18/h2-3,12-14,20-21H,4-11H2,1H3/t12-,13-/m1/s1
• InChIKey: YNWUDWSACLQCFA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-4-(hydroxymethyl)-1-(5-methoxyfuran-2-carbonyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(5-methoxy-2-furoyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.406148
• LogD (pH = 7.4): -2.707886
• Log P: -1.3645899
• 摩尔折射率: 88.6323 cm^3
• 极化性: 34.19854 Å^3
• 极化表面积: 86.38 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: 2
• Log P: -0.5
• LOG S: -2.55
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 5