(5S)-5-[({[2-(5-methylfuran-2-yl)phenyl]methyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 367625
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(oc(cc1)C)c1c(CN(Cc2cnccc2)C[C@H]2NC(=O)CC2)cccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1ccccc1c1ccc(o1)C)Cc1cccnc1
• InChI: InChI=1S/C23H25N3O2/c1-17-8-10-22(28-17)21-7-3-2-6-19(21)15-26(14-18-5-4-12-24-13-18)16-20-9-11-23(27)25-20/h2-8,10,12-13,20H,9,11,14-16H2,1H3,(H,25,27)/t20-/m0/s1
• InChIKey: WSKMQIUQGQUHCJ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({[2-(5-methylfuran-2-yl)phenyl]methyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[({[2-(5-methylfuran-2-yl)phenyl]methyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one
• 别名: (5S)-5-{[[2-(5-methyl-2-furyl)benzyl](pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• LogD (pH = 5.5): 0.05927029
• LogD (pH = 7.4): 1.8324809
• Log P: 2.6371095
• 摩尔折射率: 109.6923 cm^3
• 极化性: 43.519474 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.032944
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 2.22
• LOG S: -2.53
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1