methyl 4-[(8S)-6-(2-methylpropyl)-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: 195923
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: N12[C@H](C(=O)N(CC2=O)CC(C)C)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC(C)C
• InChI: InChI=1S/C26H27N3O4/c1-15(2)13-28-14-22(30)29-21(25(28)31)12-19-18-6-4-5-7-20(18)27-23(19)24(29)16-8-10-17(11-9-16)26(32)33-3/h4-11,15,21,24,27H,12-14H2,1-3H3/t21-,24?/m0/s1
• InChIKey: OTFJMEARBNXNJZ-XEGCMXMBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(8S)-6-(2-methylpropyl)-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-methylpropyl)-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: 164251833
• PubChem CID: 16398682

理论计算性质

• Acid pKa: 15.169945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.263887
• LogD (pH = 7.4): 3.263887
• Log P: 3.263887
• 摩尔折射率: 124.0842 cm^3
• 极化性: 48.905373 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds