N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase编号: 762168
• 分子式: C18H24N4O2S2
• 平均质量: 392.53876
• 单一同位素质量: 392.13406803
• SMILES: c1(n(ccn1)C)SCCNC(=O)CCC1(NC(=O)CC1)Cc1sccc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccs1)NCCSc1nccn1C
• InChI: InChI=1S/C18H24N4O2S2/c1-22-10-8-20-17(22)26-12-9-19-15(23)4-6-18(7-5-16(24)21-18)13-14-3-2-11-25-14/h2-3,8,10-11H,4-7,9,12-13H2,1H3,(H,19,23)(H,21,24)
• InChIKey: NLSDDCAYZMSWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.88882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5324007
• LogD (pH = 7.4): 1.7071549
• Log P: 1.7100415
• 摩尔折射率: 104.8194 cm^3
• 极化性: 40.357494 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.54
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 9