2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 225889
• 分子式: C18H19N5O4S
• 平均质量: 401.43956
• 单一同位素质量: 401.11577511
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1sc(nn1)COC
• Canonical SMILES: COCc1nnc(s1)NC(=O)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C18H19N5O4S/c1-27-10-15-20-21-18(28-15)19-14(24)9-23-12-6-3-2-5-11(12)16(25)22-8-4-7-13(22)17(23)26/h2-3,5-6,13H,4,7-10H2,1H3,(H,19,21,24)/t13-/m0/s1
• InChIKey: IAUWNKPRJHEVNP-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

登记号

• PubChem SID: 164281799
• PubChem CID: 71691900

理论计算性质

• Acid pKa: 10.173243
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.012612974
• LogD (pH = 7.4): 0.011926331
• Log P: 0.012621937
• 摩尔折射率: 103.6964 cm^3
• 极化性: 38.056065 Å^3
• 极化表面积: 104.73 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