(8S)-2-(2,5-dimethoxyphenyl)-6-[3-(dimethylamino)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: 200242
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCN(C)C)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN(C)C)OC
• InChI: InChI=1S/C27H32N4O4/c1-29(2)12-7-13-30-16-24(32)31-22(27(30)33)15-19-18-8-5-6-9-21(18)28-25(19)26(31)20-14-17(34-3)10-11-23(20)35-4/h5-6,8-11,14,22,26,28H,7,12-13,15-16H2,1-4H3/t22-,26?/m0/s1
• InChIKey: IJHKUZDYCSIZBQ-CHQVSRGASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2,5-dimethoxyphenyl)-6-[3-(dimethylamino)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)-2-(2,5-dimethoxyphenyl)-6-[3-(dimethylamino)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

登记号

• PubChem SID: 164256152
• PubChem CID: 16399590

理论计算性质

• Acid pKa: 15.167752
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5443505
• LogD (pH = 7.4): -0.11290262
• Log P: 1.7793686
• 摩尔折射率: 134.1256 cm^3
• 极化性: 52.890728 Å^3
• 极化表面积: 78.11 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