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

• ChemBase编号: 513491
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1ccc(c2oc(cc2)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C22H30N2O2/c1-17-4-9-22(26-17)19-7-5-18(6-8-19)12-24-14-20(21(15-24)16-25)13-23-10-2-3-11-23/h4-9,20-21,25H,2-3,10-16H2,1H3/t20-,21-/m1/s1
• InChIKey: UPZVAGVIXUCHGS-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3520782
• LogD (pH = 7.4): -0.87664306
• Log P: 2.2817192
• 摩尔折射率: 106.6893 cm^3
• 极化性: 42.41854 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: 2.94
• LOG S: -3.29
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6