[(3R,4R)-4-[(dimethylamino)methyl]-1-(5-ethoxyfuran-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 381771
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: N1(C(=O)c2oc(cc2)OCC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C15H24N2O4/c1-4-20-14-6-5-13(21-14)15(19)17-8-11(7-16(2)3)12(9-17)10-18/h5-6,11-12,18H,4,7-10H2,1-3H3/t11-,12-/m1/s1
• InChIKey: UUOMIPPUTJCHHD-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(5-ethoxyfuran-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(5-ethoxyfuran-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(5-ethoxy-2-furoyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6192844
• LogD (pH = 7.4): -2.1365452
• Log P: -0.32584155
• 摩尔折射率: 79.6566 cm^3
• 极化性: 30.590942 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -1.88
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6