(8S)-2-(4-methoxyphenyl)-6-[3-(morpholin-4-yl)propyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 203765
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCN2CCOCC2)Cc2c(C1c1ccc(cc1)OC)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN1CCOCC1
• InChI: InChI=1S/C28H32N4O4/c1-35-20-9-7-19(8-10-20)27-26-22(21-5-2-3-6-23(21)29-26)17-24-28(34)31(18-25(33)32(24)27)12-4-11-30-13-15-36-16-14-30/h2-3,5-10,24,27,29H,4,11-18H2,1H3/t24-,27?/m0/s1
• InChIKey: JPTZDHXRMSBSBJ-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(4-methoxyphenyl)-6-[3-(morpholin-4-yl)propyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-2-(4-methoxyphenyl)-6-[3-(morpholin-4-yl)propyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164259675
• PubChem CID: 16400918

理论计算性质

• Acid pKa: 15.169945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27439228
• LogD (pH = 7.4): 1.5913326
• Log P: 1.7185394
• 摩尔折射率: 136.7369 cm^3
• 极化性: 54.020638 Å^3
• 极化表面积: 78.11 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