4-{5-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}thiomorpholine

• ChemBase编号: 839447
• 分子式: C18H22N4O2S2
• 平均质量: 390.52288
• 单一同位素质量: 390.11841796
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C(c2sc(C(=O)N3CCSCC3)cc2)CCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCCC1c1ccc(s1)C(=O)N1CCSCC1
• InChI: InChI=1S/C18H22N4O2S2/c1-12-11-19-16(20-12)18(24)22-6-2-3-13(22)14-4-5-15(26-14)17(23)21-7-9-25-10-8-21/h4-5,11,13H,2-3,6-10H2,1H3,(H,19,20)
• InChIKey: CNEJFTPSVQYGMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}thiomorpholine
• IUPAC传统名: 4-{5-[1-(4-methyl-1H-imidazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carbonyl}thiomorpholine
• 别名: 4-[(5-{1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]thiomorpholine

理论计算性质

JChem

• Acid pKa: 11.227982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5544161
• LogD (pH = 7.4): 1.5561084
• Log P: 1.5561929
• 摩尔折射率: 104.683 cm^3
• 极化性: 39.248344 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.17
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3