methyl 4-[(8S)-6-(2-methoxyethyl)-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: 205001
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: N12[C@H](C(=O)N(CC2=O)CCOC)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N3O5/c1-32-12-11-27-14-21(29)28-20(24(27)30)13-18-17-5-3-4-6-19(17)26-22(18)23(28)15-7-9-16(10-8-15)25(31)33-2/h3-10,20,23,26H,11-14H2,1-2H3/t20-,23?/m0/s1
• InChIKey: XZZMYTZNLVZKHB-AJZOCDQUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(8S)-6-(2-methoxyethyl)-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-methoxyethyl)-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: 164260911
• PubChem CID: 16401271

理论计算性质

• Acid pKa: 15.16994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9726083
• LogD (pH = 7.4): 1.9726083
• Log P: 1.9726083
• 摩尔折射率: 121.3835 cm^3
• 极化性: 47.76134 Å^3
• 极化表面积: 91.94 Å^2
• 可自由旋转的化学键: 6
• 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