{5-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]furan-2-yl}methanol

• ChemBase编号: 760153
• 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)CO)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(o1)CO)C
• InChI: InChI=1S/C15H24N2O4/c1-3-16(2)6-11-7-17(8-12(11)9-18)15(20)14-5-4-13(10-19)21-14/h4-5,11-12,18-19H,3,6-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: XSGYBZNAAGNBEG-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.633818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.484544
• LogD (pH = 7.4): -3.1833313
• Log P: -1.1048099
• 摩尔折射率: 80.6335 cm^3
• 极化性: 30.52813 Å^3
• 极化表面积: 77.15 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: 2
• Log P: -1.29
• LOG S: -1.57
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6