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

• ChemBase编号: 207972
• 分子式: C30H36N4O3
• 平均质量: 500.63184
• 单一同位素质量: 500.27874103
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCN1CCOCC1)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCN1CCOCC1
• InChI: InChI=1S/C30H36N4O3/c1-3-21-9-11-22(12-10-21)24-19-34-26(35)20-33(14-6-13-32-15-17-37-18-16-32)29(36)30(34,2)28-27(24)23-7-4-5-8-25(23)31-28/h4-5,7-12,24,31H,3,6,13-20H2,1-2H3/t24?,30-/m0/s1
• InChIKey: XOJKMCLZVULXBO-FZNWDQQTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-ethylphenyl)-2-methyl-4-[3-(morpholin-4-yl)propyl]-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-ethylphenyl)-2-methyl-4-[3-(morpholin-4-yl)propyl]-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: 164263882
• PubChem CID: 16402012

理论计算性质

• Acid pKa: 14.902283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5373563
• LogD (pH = 7.4): 2.8542964
• Log P: 2.9815032
• 摩尔折射率: 144.913 cm^3
• 极化性: 56.96177 Å^3
• 极化表面积: 68.88 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: Derivatives & analogs of Natural Compounds