(1S,9S)-11-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 715083
• 分子式: C19H17N3O2S2
• 平均质量: 383.48718
• 单一同位素质量: 383.0762188
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@H](C1)C2
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H17N3O2S2/c23-17-5-1-3-15-13-7-12(9-22(15)17)8-21(10-13)19(24)14-11-26-18(20-14)16-4-2-6-25-16/h1-6,11-13H,7-10H2/t12-,13-/m0/s1
• InChIKey: BQUIIAIZIZRFJC-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0308244
• LogD (pH = 7.4): 2.0308244
• Log P: 2.0308244
• 摩尔折射率: 113.9926 cm^3
• 极化性: 38.73809 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.08
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2