(2S)-9-(4-bromophenyl)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 209398
• 分子式: C27H29BrN4O3
• 平均质量: 537.44816
• 单一同位素质量: 536.14230281
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCN1CCOCC1)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: Brc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCN1CCOCC1
• InChI: InChI=1S/C27H29BrN4O3/c1-27-25-24(20-4-2-3-5-22(20)29-25)21(18-6-8-19(28)9-7-18)16-32(27)23(33)17-31(26(27)34)11-10-30-12-14-35-15-13-30/h2-9,21,29H,10-17H2,1H3/t21?,27-/m0/s1
• InChIKey: PNYCUUVOINHGDX-YQAGWJQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-bromophenyl)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-9-(4-bromophenyl)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164265308
• PubChem CID: 16402757

理论计算性质

• Acid pKa: 14.902283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2782097
• LogD (pH = 7.4): 2.7223277
• Log P: 2.732306
• 摩尔折射率: 138.0282 cm^3
• 极化性: 54.19649 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds