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

• ChemBase编号: 206693
• 分子式: C30H28ClN3O4
• 平均质量: 530.01402
• 单一同位素质量: 529.17683407
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1cc(c(cc1)OC)OC)c1c([nH]3)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1OC)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)Cl)[nH]c2c1cccc2
• InChI: InChI=1S/C30H28ClN3O4/c1-37-25-11-10-18(14-26(25)38-2)12-13-33-17-27(35)34-24(30(33)36)16-22-21-8-3-4-9-23(21)32-28(22)29(34)19-6-5-7-20(31)15-19/h3-11,14-15,24,29,32H,12-13,16-17H2,1-2H3/t24-,29?/m0/s1
• InChIKey: ZSOWSMLIKNLERA-CTLOQAHHSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(3-chlorophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-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-(3-chlorophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-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: 164262603
• PubChem CID: 16401662

理论计算性质

• Acid pKa: 15.169927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.317943
• LogD (pH = 7.4): 4.317943
• Log P: 4.3179436
• 摩尔折射率: 145.4135 cm^3
• 极化性: 57.295937 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 6
• 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