methyl 4-[(8S)-6-[2-(morpholin-4-yl)ethyl]-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: 205489
• 分子式: C28H30N4O5
• 平均质量: 502.5616
• 单一同位素质量: 502.22162008
• SMILES: N12[C@H](C(=O)N(CC2=O)CCN2CCOCC2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCN1CCOCC1
• InChI: InChI=1S/C28H30N4O5/c1-36-28(35)19-8-6-18(7-9-19)26-25-21(20-4-2-3-5-22(20)29-25)16-23-27(34)31(17-24(33)32(23)26)11-10-30-12-14-37-15-13-30/h2-9,23,26,29H,10-17H2,1H3/t23-,26?/m0/s1
• InChIKey: HCAZLKHBNDYKGY-ZZHFZYNASA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(8S)-6-[2-(morpholin-4-yl)ethyl]-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-[2-(morpholin-4-yl)ethyl]-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: 164261399
• PubChem CID: 16401387

理论计算性质

• Acid pKa: 15.169942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3563987
• LogD (pH = 7.4): 1.8094227
• Log P: 1.8197279
• 摩尔折射率: 137.4336 cm^3
• 极化性: 54.08316 Å^3
• 极化表面积: 95.18 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