methyl 4-[(8S)-6-(3-methoxypropyl)-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: 197552
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCOC)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C26H27N3O5/c1-33-13-5-12-28-15-22(30)29-21(25(28)31)14-19-18-6-3-4-7-20(18)27-23(19)24(29)16-8-10-17(11-9-16)26(32)34-2/h3-4,6-11,21,24,27H,5,12-15H2,1-2H3/t21-,24?/m0/s1
• InChIKey: OOSCHDGFKKEWPV-XEGCMXMBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(8S)-6-(3-methoxypropyl)-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-methoxypropyl)-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: 164253462
• PubChem CID: 16398992

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.032568
• LogD (pH = 7.4): 2.032568
• Log P: 2.032568
• 摩尔折射率: 126.2489 cm^3
• 极化性: 49.601124 Å^3
• 极化表面积: 91.94 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: Derivatives & analogs of Natural Compounds