[(3R,4R)-1-[4-(5-methylfuran-2-yl)benzoyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 358381
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C22H28N2O3/c1-16-4-9-21(27-16)17-5-7-18(8-6-17)22(26)24-13-19(20(14-24)15-25)12-23-10-2-3-11-23/h4-9,19-20,25H,2-3,10-15H2,1H3/t19-,20-/m1/s1
• InChIKey: PRRSRQHAWIKOKF-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7225032
• LogD (pH = 7.4): -0.37065217
• Log P: 1.638315
• 摩尔折射率: 107.0184 cm^3
• 极化性: 41.846535 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.18
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5