(3S)-4-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 717642
• 分子式: C22H33N5O3S
• 平均质量: 447.59412
• 单一同位素质量: 447.23041094
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H](C(=O)N(CC1)CC(C)C)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CC(CN1CCN([C@H](C1=O)C)Cc1c(nc2n1ccs2)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C22H33N5O3S/c1-14(2)10-25-7-6-24(17(5)20(25)28)13-18-19(23-22-27(18)8-9-31-22)21(29)26-11-15(3)30-16(4)12-26/h8-9,14-17H,6-7,10-13H2,1-5H3/t15-,16+,17-/m0/s1
• InChIKey: WWFHORJNLZWSSK-BBWFWOEESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: (3S)-4-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: (3S*)-4-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6137927
• LogD (pH = 7.4): 1.7116741
• Log P: 1.7130762
• 摩尔折射率: 132.3138 cm^3
• 极化性: 46.299595 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -1.94
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4