(1S,9R)-11-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 315531
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H18N4O2S/c1-11-16(21-5-6-25-18(21)19-11)17(24)20-8-12-7-13(10-20)14-3-2-4-15(23)22(14)9-12/h2-6,12-13H,7-10H2,1H3
• InChIKey: DMVZOPOZVUSKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.054814238
• LogD (pH = 7.4): 0.05562893
• Log P: 0.055639327
• 摩尔折射率: 109.0881 cm^3
• 极化性: 35.432487 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.33
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 1