methyl 4-[(8S)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

• ChemBase编号: 197681
• 分子式: C29H24ClN3O4
• 平均质量: 513.97156
• 单一同位素质量: 513.14553394
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2ccc(Cl)cc2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C29H24ClN3O4/c1-37-29(36)19-10-8-18(9-11-19)27-26-22(21-4-2-3-5-23(21)31-26)14-24-28(35)32(16-25(34)33(24)27)15-17-6-12-20(30)13-7-17/h2-13,24,27,31H,14-16H2,1H3/t24-,27?/m0/s1
• InChIKey: FEZXYJNSEVVLTD-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(8S)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• IUPAC传统名: methyl 4-[(8S)-6-[(4-chlorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

登记号

• PubChem SID: 164253591
• PubChem CID: 16399016

理论计算性质

• Acid pKa: 15.169932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3481016
• LogD (pH = 7.4): 4.3481016
• Log P: 4.3481016
• 摩尔折射率: 139.7574 cm^3
• 极化性: 54.834633 Å^3
• 极化表面积: 82.71 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