methyl 4-[(8S)-6-[2-(1H-indol-3-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: 196886
• 分子式: C32H28N4O4
• 平均质量: 532.58912
• 单一同位素质量: 532.2110554
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2c[nH]c3c2cccc3)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H28N4O4/c1-40-32(39)20-12-10-19(11-13-20)30-29-24(23-7-3-5-9-26(23)34-29)16-27-31(38)35(18-28(37)36(27)30)15-14-21-17-33-25-8-4-2-6-22(21)25/h2-13,17,27,30,33-34H,14-16,18H2,1H3/t27-,30?/m0/s1
• InChIKey: YPRVACLIRLTZQR-CEBUJLNPSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(8S)-6-[2-(1H-indol-3-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-(1H-indol-3-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: 164252796
• PubChem CID: 16398871

理论计算性质

• Acid pKa: 15.127205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.13148
• LogD (pH = 7.4): 4.13148
• Log P: 4.13148
• 摩尔折射率: 150.7941 cm^3
• 极化性: 60.03588 Å^3
• 极化表面积: 98.5 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: Rare Derivatives of Natural Compounds