N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamide

• ChemBase编号: 225920
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C22H27N3O3/c26-20(23-13-12-16-7-2-1-3-8-16)15-25-18-10-5-4-9-17(18)21(27)24-14-6-11-19(24)22(25)28/h4-5,7,9-10,19H,1-3,6,8,11-15H2,(H,23,26)/t19-/m0/s1
• InChIKey: MROVMVWVDLZKJJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide

登记号

• PubChem SID: 164281830
• PubChem CID: 44777457

理论计算性质

• Acid pKa: 14.5838785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6621327
• LogD (pH = 7.4): 1.6621329
• Log P: 1.662133
• 摩尔折射率: 107.7124 cm^3
• 极化性: 40.77076 Å^3
• 极化表面积: 69.72 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