[(3R,4R)-1-(furan-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 392783
• 分子式: C15H24N2O4
• 平均质量: 296.36206
• 单一同位素质量: 296.17360726
• SMILES: N1(C(=O)c2occc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccco1)C
• InChI: InChI=1S/C15H24N2O4/c1-16(5-7-20-2)8-12-9-17(10-13(12)11-18)15(19)14-4-3-6-21-14/h3-4,6,12-13,18H,5,7-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: AWRJFGSDSKILRF-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8294706
• LogD (pH = 7.4): -2.2079477
• Log P: -0.66124475
• 摩尔折射率: 80.235 cm^3
• 极化性: 30.60287 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.46
• LOG S: -1.42
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7