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

• ChemBase编号: 403760
• 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)Cc1oc(cc1)c1ccc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C22H30N2O2/c1-17-4-6-18(7-5-17)22-9-8-21(26-22)15-24-13-19(20(14-24)16-25)12-23-10-2-3-11-23/h4-9,19-20,25H,2-3,10-16H2,1H3/t19-,20-/m1/s1
• InChIKey: NSTXVHKYWISFRV-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{[5-(4-methylphenyl)furan-2-yl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{[5-(4-methylphenyl)furan-2-yl]methyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[5-(4-methylphenyl)-2-furyl]methyl}-4-(pyrrolidin-1-ylmethyl)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): -2.9683816
• LogD (pH = 7.4): -0.46706554
• Log P: 2.5155804
• 摩尔折射率: 106.4583 cm^3
• 极化性: 42.419666 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