(5S)-5-{[({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

• ChemBase编号: 654573
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(Cc1ccncc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C23H27N5O4/c1-30-19-5-3-17(11-20(19)31-2)12-21-26-23(32-27-21)15-28(13-16-7-9-24-10-8-16)14-18-4-6-22(29)25-18/h3,5,7-11,18H,4,6,12-15H2,1-2H3,(H,25,29)/t18-/m0/s1
• InChIKey: BXMGCMPUDZCZPB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{[({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-{[({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one
• 别名: (5S)-5-{[{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}(4-pyridinylmethyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.441744
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1215326
• LogD (pH = 7.4): 1.6185707
• Log P: 1.6301444
• 摩尔折射率: 119.2313 cm^3
• 极化性: 45.445747 Å^3
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.65
• LOG S: -0.85
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 8