(8S)-6-[(2,4-dichlorophenyl)methyl]-2-(2-ethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 203601
• 分子式: C29H25Cl2N3O3
• 平均质量: 534.4331
• 单一同位素质量: 533.12729704
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1c(cc(cc1)Cl)Cl)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C29H25Cl2N3O3/c1-2-37-25-10-6-4-8-20(25)28-27-21(19-7-3-5-9-23(19)32-27)14-24-29(36)33(16-26(35)34(24)28)15-17-11-12-18(30)13-22(17)31/h3-13,24,28,32H,2,14-16H2,1H3/t24-,28?/m0/s1
• InChIKey: NBGQOQVNKQZDJF-ZZDYIDRTSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(2,4-dichlorophenyl)methyl]-2-(2-ethoxyphenyl)-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-[(2,4-dichlorophenyl)methyl]-2-(2-ethoxyphenyl)-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: 164259511
• PubChem CID: 16400819

理论计算性质

• Acid pKa: 15.167773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.147806
• LogD (pH = 7.4): 5.147806
• Log P: 5.147806
• 摩尔折射率: 143.7487 cm^3
• 极化性: 56.648132 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds