methyl 4-[(8S)-6-[3-(1H-imidazol-1-yl)propyl]-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: 206027
• 分子式: C28H27N5O4
• 平均质量: 497.54508
• 单一同位素质量: 497.20630437
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCn2cncc2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCn1cncc1
• InChI: InChI=1S/C28H27N5O4/c1-37-28(36)19-9-7-18(8-10-19)26-25-21(20-5-2-3-6-22(20)30-25)15-23-27(35)32(16-24(34)33(23)26)13-4-12-31-14-11-29-17-31/h2-3,5-11,14,17,23,26,30H,4,12-13,15-16H2,1H3/t23-,26?/m0/s1
• InChIKey: FQTHQXWVNSSZPP-ZZHFZYNASA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(8S)-6-[3-(1H-imidazol-1-yl)propyl]-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-[3-(imidazol-1-yl)propyl]-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: 164261937
• PubChem CID: 16401502

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4536345
• LogD (pH = 7.4): 1.9178053
• Log P: 1.9864705
• 摩尔折射率: 137.1459 cm^3
• 极化性: 53.474865 Å^3
• 极化表面积: 100.53 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: Rare Derivatives of Natural Compounds