5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 330777
• 分子式: C23H31N5O4S
• 平均质量: 473.58834
• 单一同位素质量: 473.2096755
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2nc3n(c2)ccs3)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C23H31N5O4S/c1-2-7-23(20(30)28(21(31)25-23)15-18-4-3-11-32-18)16-5-8-26(9-6-16)19(29)13-17-14-27-10-12-33-22(27)24-17/h10,12,14,16,18H,2-9,11,13,15H2,1H3,(H,25,31)
• InChIKey: FCCJRQUTVKRSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.401239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5447432
• LogD (pH = 7.4): 1.5581373
• Log P: 1.5583541
• 摩尔折射率: 134.1257 cm^3
• 极化性: 47.35845 Å^3
• 极化表面积: 96.25 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: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5