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

• ChemBase编号: 763366
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1n(cc(n1)CN(Cc1cnccc1)C[C@H]1NC(=O)CC1)c1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1nnn(c1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C20H22N6O/c27-20-9-8-17(22-20)13-25(12-16-5-4-10-21-11-16)14-18-15-26(24-23-18)19-6-2-1-3-7-19/h1-7,10-11,15,17H,8-9,12-14H2,(H,22,27)/t17-/m0/s1
• InChIKey: HNBINELRBWQQSG-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97526854
• LogD (pH = 7.4): 1.503155
• Log P: 1.5164907
• 摩尔折射率: 103.212 cm^3
• 极化性: 40.113483 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.08
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7