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

• ChemBase编号: 671400
• 分子式: C18H28N2O5
• 平均质量: 352.42532
• 单一同位素质量: 352.19982201
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C18H28N2O5/c1-24-17-3-2-16(25-17)18(23)20-9-14(15(10-20)12-22)8-19-6-4-13(11-21)5-7-19/h2-3,13-15,21-22H,4-12H2,1H3/t14-,15-/m1/s1
• InChIKey: FIRVHJNGSWTFJU-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1017222
• LogD (pH = 7.4): -2.5053728
• Log P: -0.90398914
• 摩尔折射率: 93.4503 cm^3
• 极化性: 36.02864 Å^3
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.23
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 6