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

• ChemBase编号: 199520
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(C)C)c1c([nH]3)cccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CC(C)C
• InChI: InChI=1S/C25H27N3O3/c1-15(2)13-27-14-22(29)28-21(25(27)30)12-19-18-9-4-5-10-20(18)26-23(19)24(28)16-7-6-8-17(11-16)31-3/h4-11,15,21,24,26H,12-14H2,1-3H3/t21-,24?/m0/s1
• InChIKey: LTWBONAGKMEOFZ-XEGCMXMBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(3-methoxyphenyl)-6-(2-methylpropyl)-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-(3-methoxyphenyl)-6-(2-methylpropyl)-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: 164255430
• PubChem CID: 16399417

理论计算性质

• Acid pKa: 15.16991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1027389
• LogD (pH = 7.4): 3.1027389
• Log P: 3.1027389
• 摩尔折射率: 118.5221 cm^3
• 极化性: 47.01126 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 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