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

• ChemBase编号: 793995
• 分子式: C22H34N6O2S
• 平均质量: 446.60936
• 单一同位素质量: 446.24639536
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H](C(=O)N(CC1)CC(C)C)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CC(CN1CCN([C@H](C1=O)C)Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C)C
• InChI: InChI=1S/C22H34N6O2S/c1-16(2)14-27-11-10-26(17(3)20(27)29)15-18-19(23-22-28(18)12-13-31-22)21(30)25-7-5-6-24(4)8-9-25/h12-13,16-17H,5-11,14-15H2,1-4H3/t17-/m0/s1
• InChIKey: XWQKAJZZOZDCKJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-methyl-4-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: (3S)-3-methyl-4-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-(2-methylpropyl)piperazin-2-one
• 别名: (3S)-1-isobutyl-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): -1.2358266
• LogD (pH = 7.4): 0.5505777
• Log P: 1.005506
• 摩尔折射率: 135.3172 cm^3
• 极化性: 47.10953 Å^3
• 极化表面积: 64.4 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: 2.24
• LOG S: -0.3
• 极化表面积: 64.4 Å^2
• 可自由旋转的化学键: 4