N-[(1R,3S)-3-[(2-ethoxyethyl)carbamoyl]cyclopentyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 681955
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@H]1C[C@@H](C(=O)NCCOCC)CC1
• Canonical SMILES: CCOCCNC(=O)[C@H]1CC[C@H](C1)NC(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C16H22N4O3S/c1-2-23-7-5-17-14(21)11-3-4-12(9-11)18-15(22)13-10-20-6-8-24-16(20)19-13/h6,8,10-12H,2-5,7,9H2,1H3,(H,17,21)(H,18,22)/t11-,12+/m0/s1
• InChIKey: YZWINNMHELTMHD-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-[(2-ethoxyethyl)carbamoyl]cyclopentyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-[(2-ethoxyethyl)carbamoyl]cyclopentyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-((1R*,3S*)-3-{[(2-ethoxyethyl)amino]carbonyl}cyclopentyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.29448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5573973
• LogD (pH = 7.4): 0.55742925
• Log P: 0.55742973
• 摩尔折射率: 102.2796 cm^3
• 极化性: 34.50377 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 1.44
• LOG S: -2.98
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7