(8S)-2,2-dimethyl-6-[3-(propan-2-yloxy)propyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 191598
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCCOC(C)C)c1c([nH]2)cccc1
• Canonical SMILES: CC(OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H29N3O3/c1-14(2)28-11-7-10-24-13-19(26)25-18(21(24)27)12-16-15-8-5-6-9-17(15)23-20(16)22(25,3)4/h5-6,8-9,14,18,23H,7,10-13H2,1-4H3/t18-/m0/s1
• InChIKey: OCQUTXHKSGAQNP-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2,2-dimethyl-6-[3-(propan-2-yloxy)propyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-(3-isopropoxypropyl)-2,2-dimethyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164247508
• PubChem CID: 7079503

理论计算性质

• Acid pKa: 15.214889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7153856
• LogD (pH = 7.4): 1.7153856
• Log P: 1.7153856
• 摩尔折射率: 108.1652 cm^3
• 极化性: 42.956245 Å^3
• 极化表面积: 65.64 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: Rare Derivatives of Natural Compounds