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

• ChemBase编号: 209468
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC(C)C)c1c(c(OC)ccc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCC(C)C
• InChI: InChI=1S/C28H33N3O4/c1-17(2)13-14-30-16-23(32)31-15-20(18-10-8-12-22(34-4)25(18)35-5)24-19-9-6-7-11-21(19)29-26(24)28(31,3)27(30)33/h6-12,17,20,29H,13-16H2,1-5H3/t20?,28-/m0/s1
• InChIKey: WYGHZCYVLLKEDX-GPIXMLASSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(2,3-dimethoxyphenyl)-2-methyl-4-(3-methylbutyl)-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-(2,3-dimethoxyphenyl)-2-methyl-4-(3-methylbutyl)-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: 164265378
• PubChem CID: 16402795

理论计算性质

• Acid pKa: 14.901115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4589849
• LogD (pH = 7.4): 3.4589849
• Log P: 3.4589849
• 摩尔折射率: 134.6604 cm^3
• 极化性: 53.210136 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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