[(2,2-dimethyl-1-phenylcyclopropyl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase编号: 468314
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c1(nc2n(c1CNCC1(C(C1)(C)C)c1ccccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC1(CC1(C)C)c1ccccc1)ccs2)N1CCCC1
• InChI: InChI=1S/C23H28N4OS/c1-22(2)15-23(22,17-8-4-3-5-9-17)16-24-14-18-19(20(28)26-10-6-7-11-26)25-21-27(18)12-13-29-21/h3-5,8-9,12-13,24H,6-7,10-11,14-16H2,1-2H3
• InChIKey: YMDBHMFDEBQMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyl-1-phenylcyclopropyl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [(2,2-dimethyl-1-phenylcyclopropyl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 1-(2,2-dimethyl-1-phenylcyclopropyl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31558567
• LogD (pH = 7.4): 1.914707
• Log P: 3.2406893
• 摩尔折射率: 128.1375 cm^3
• 极化性: 44.649727 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.65
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6