(1S,9R)-11-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 722182
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: n12c([C@@H]3CN(C(=O)CSc4sc(nn4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1nnc(s1)SCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C16H18N4O2S2/c1-10-17-18-16(24-10)23-9-15(22)19-6-11-5-12(8-19)13-3-2-4-14(21)20(13)7-11/h2-4,11-12H,5-9H2,1H3/t11-,12+/m1/s1
• InChIKey: JULNCROIXLJGCO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,5R)-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-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

• Acid pKa: 18.749216
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09609474
• LogD (pH = 7.4): -0.096092455
• Log P: -0.09609243
• 摩尔折射率: 98.1448 cm^3
• 极化性: 35.846806 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.93
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3