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

• ChemBase编号: 198666
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCOC)Cc2c(C1c1ccc(cc1)C)[nH]c1c2cccc1
• Canonical SMILES: COCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O3/c1-16-8-10-17(11-9-16)24-23-19(18-6-3-4-7-20(18)26-23)14-21-25(30)27(12-5-13-31-2)15-22(29)28(21)24/h3-4,6-11,21,24,26H,5,12-15H2,1-2H3/t21-,24?/m0/s1
• InChIKey: SVVUXCNLPUASLJ-XEGCMXMBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(3-methoxypropyl)-2-(4-methylphenyl)-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)-6-(3-methoxypropyl)-2-(4-methylphenyl)-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: 164254576
• PubChem CID: 16399222

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5425124
• LogD (pH = 7.4): 2.5425124
• Log P: 2.5425124
• 摩尔折射率: 119.2648 cm^3
• 极化性: 46.950108 Å^3
• 极化表面积: 65.64 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