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

• ChemBase编号: 662684
• 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)Cc1ccncc1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C26H31N5O2/c1-19-4-6-21(7-5-19)26(12-2-3-13-26)25-29-24(33-30-25)18-31(16-20-10-14-27-15-11-20)17-22-8-9-23(32)28-22/h4-7,10-11,14-15,22H,2-3,8-9,12-13,16-18H2,1H3,(H,28,32)/t22-/m0/s1
• InChIKey: OZTZLRLGDIVGCP-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-4-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-4-ylmethyl)amino]methyl}pyrrolidin-2-one
• 别名: (5S)-5-{[({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)(4-pyridinylmethyl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.509218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5161953
• LogD (pH = 7.4): 4.0073957
• Log P: 4.018739
• 摩尔折射率: 138.3158 cm^3
• 极化性: 48.776646 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: -3.36
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8