(8S)-2-(2-methoxyphenyl)-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: 207054
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCOC(C)C)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCOC(C)C
• InChI: InChI=1S/C27H31N3O4/c1-17(2)34-14-8-13-29-16-24(31)30-22(27(29)32)15-20-18-9-4-6-11-21(18)28-25(20)26(30)19-10-5-7-12-23(19)33-3/h4-7,9-12,17,22,26,28H,8,13-16H2,1-3H3/t22-,26?/m0/s1
• InChIKey: CECYMCFITBYIHN-CHQVSRGASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2-methoxyphenyl)-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-methoxyphenyl)-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: 164262964
• PubChem CID: 16401751

理论计算性质

• Acid pKa: 15.167787
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6448028
• LogD (pH = 7.4): 2.6448028
• Log P: 2.6448028
• 摩尔折射率: 129.8542 cm^3
• 极化性: 51.381844 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 7
• 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