(1S,9R)-11-[5-(1,2-dithiolan-3-yl)pentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 228131
• 分子式: C19H26N2O2S2
• 平均质量: 378.55194
• 单一同位素质量: 378.14357008
• SMILES: n12c([C@@H]3CN(C(=O)CCCCC4SSCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCCCC1CCSS1
• InChI: InChI=1S/C19H26N2O2S2/c22-18(6-2-1-4-16-8-9-24-25-16)20-11-14-10-15(13-20)17-5-3-7-19(23)21(17)12-14/h3,5,7,14-16H,1-2,4,6,8-13H2
• InChIKey: VVHRIXRHAIKLOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[5-(1,2-dithiolan-3-yl)pentanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[5-(1,2-dithiolan-3-yl)pentanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164284041
• PubChem CID: 71755248

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6672006
• LogD (pH = 7.4): 1.6672137
• Log P: 1.6672138
• 摩尔折射率: 108.2219 cm^3
• 极化性: 40.913254 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds