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

• ChemBase编号: 582625
• 分子式: C20H30N6O2S
• 平均质量: 418.5562
• 单一同位素质量: 418.21509523
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H](C(=O)N(CC1)CC)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C20H30N6O2S/c1-4-23-10-11-25(15(2)18(23)27)14-16-17(21-20-26(16)12-13-29-20)19(28)24-7-5-6-22(3)8-9-24/h12-13,15H,4-11,14H2,1-3H3/t15-/m0/s1
• InChIKey: SGCGZRAJAFCIIJ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-ethyl-3-methyl-4-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: (3S)-1-ethyl-3-methyl-4-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazin-2-one
• 别名: (3S)-1-ethyl-3-methyl-4-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1350965
• LogD (pH = 7.4): -0.33710828
• Log P: 0.11801078
• 摩尔折射率: 126.3216 cm^3
• 极化性: 43.439495 Å^3
• 极化表面积: 64.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: 0.24
• 极化表面积: 64.4 Å^2
• 可自由旋转的化学键: 3