(8S)-2-(2,5-dimethoxyphenyl)-6-(4-methylcyclohexyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 200292
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCC(CC1)C)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCC(CC1)C)OC
• InChI: InChI=1S/C29H33N3O4/c1-17-8-10-18(11-9-17)31-16-26(33)32-24(29(31)34)15-21-20-6-4-5-7-23(20)30-27(21)28(32)22-14-19(35-2)12-13-25(22)36-3/h4-7,12-14,17-18,24,28,30H,8-11,15-16H2,1-3H3/t17?,18?,24-,28?/m0/s1
• InChIKey: UIJRIVDBSAZYHG-VXVSSJAOSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2,5-dimethoxyphenyl)-6-(4-methylcyclohexyl)-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-(2,5-dimethoxyphenyl)-6-(4-methylcyclohexyl)-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: 164256202
• PubChem CID: 16399606

理论计算性质

• Acid pKa: 15.167742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.787054
• LogD (pH = 7.4): 3.787054
• Log P: 3.787054
• 摩尔折射率: 136.8039 cm^3
• 极化性: 54.3192 Å^3
• 极化表面积: 74.87 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