[(3R,4R)-4-[(dimethylamino)methyl]-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 792703
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(oc(cc1)C)c1c(CN2C[C@H]([C@H](C2)CO)CN(C)C)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C20H28N2O2/c1-15-8-9-20(24-15)19-7-5-4-6-16(19)11-22-12-17(10-21(2)3)18(13-22)14-23/h4-9,17-18,23H,10-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: SSWZBDGIGOZRIR-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.5867581
• LogD (pH = 7.4): -0.9890485
• Log P: 1.8759218
• 摩尔折射率: 99.1483 cm^3
• 极化性: 39.4664 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: 2.41
• LOG S: -2.64
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6