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

• ChemBase编号: 515752
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c1(nc(on1)CN(C[C@H]1NC(=O)CC1)Cc1ncccc1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)Cc1ccccn1
• InChI: InChI=1S/C26H31N5O2/c1-19-7-9-20(10-8-19)26(13-3-4-14-26)25-29-24(33-30-25)18-31(16-21-6-2-5-15-27-21)17-22-11-12-23(32)28-22/h2,5-10,15,22H,3-4,11-14,16-18H2,1H3,(H,28,32)/t22-/m0/s1
• InChIKey: QPIQHWMDDXXYTN-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.515801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0700536
• LogD (pH = 7.4): 4.1763124
• Log P: 4.17785
• 摩尔折射率: 137.7936 cm^3
• 极化性: 48.777737 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.74
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8