2-(dimethyl-1,3-thiazol-5-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 419724
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(CC(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)sc(nc1C)C
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Cc1sc(nc1C)C)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O2S/c1-12-16(25-13(2)20-12)9-18(24)22(10-14-5-3-4-8-19-14)11-15-6-7-17(23)21-15/h3-5,8,15H,6-7,9-11H2,1-2H3,(H,21,23)/t15-/m0/s1
• InChIKey: SNUNKFLOUIDDIF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.899238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17441069
• LogD (pH = 7.4): 0.19372477
• Log P: 0.19397613
• 摩尔折射率: 94.8985 cm^3
• 极化性: 36.77142 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.1
• LOG S: -0.88
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6