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

• ChemBase编号: 790311
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1C(=O)CC[C@H]1CN(Cc1cnccc1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C19H24N4O/c1-2-15-5-6-17(21-11-15)13-23(12-16-4-3-9-20-10-16)14-18-7-8-19(24)22-18/h3-6,9-11,18H,2,7-8,12-14H2,1H3,(H,22,24)/t18-/m0/s1
• InChIKey: IFUWJRDCHKVANC-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.969248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5434784
• LogD (pH = 7.4): 1.504044
• Log P: 1.5518656
• 摩尔折射率: 93.9786 cm^3
• 极化性: 36.623764 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -1.74
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7