3-(4-methyl-1,3-thiazol-5-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 647005
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N(C(=O)CCc1c(ncs1)C)(C[C@H]1NC(=O)CC1)Cc1ccncc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)CCc1scnc1C)Cc1ccncc1
• InChI: InChI=1S/C18H22N4O2S/c1-13-16(25-12-20-13)3-5-18(24)22(10-14-6-8-19-9-7-14)11-15-2-4-17(23)21-15/h6-9,12,15H,2-5,10-11H2,1H3,(H,21,23)/t15-/m0/s1
• InChIKey: BGRCRKHBZOQJPN-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3240712
• LogD (pH = 7.4): 0.43238422
• Log P: 0.43400818
• 摩尔折射率: 95.735 cm^3
• 极化性: 36.84971 Å^3
• 极化表面积: 75.19 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: -1.28
• LOG S: -0.73
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7