(5S)-5-({[(5-acetylthiophen-3-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one

• ChemBase编号: 484538
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(scc(c1)CN(C[C@H]1NC(=O)CC1)Cc1ccncc1)C(=O)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(Cc1ccncc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H21N3O2S/c1-13(22)17-8-15(12-24-17)10-21(9-14-4-6-19-7-5-14)11-16-2-3-18(23)20-16/h4-8,12,16H,2-3,9-11H2,1H3,(H,20,23)/t16-/m0/s1
• InChIKey: AFMZJQSMSOHABV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-({[(5-acetylthiophen-3-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• IUPAC传统名: (5S)-5-({[(5-acetylthiophen-3-yl)methyl](pyridin-4-ylmethyl)amino}methyl)pyrrolidin-2-one
• 别名: (5S)-5-{[[(5-acetyl-3-thienyl)methyl](pyridin-4-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.763734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23103814
• LogD (pH = 7.4): 1.1573387
• Log P: 1.200605
• 摩尔折射率: 94.3082 cm^3
• 极化性: 36.32597 Å^3
• 极化表面积: 62.3 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: -0.28
• LOG S: -1.48
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7