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

• ChemBase编号: 389030
• 分子式: C15H26N2O2
• 平均质量: 266.37914
• 单一同位素质量: 266.19942808
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C15H26N2O2/c1-4-14-5-6-15(19-14)10-17-8-12(7-16(2)3)13(9-17)11-18/h5-6,12-13,18H,4,7-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: MHYHPZOCXUCOEZ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(5-ethylfuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(5-ethyl-2-furyl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.3446956
• LogD (pH = 7.4): -1.7525842
• Log P: 0.7512188
• 摩尔折射率: 78.5361 cm^3
• 极化性: 30.311981 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.01
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6