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

• ChemBase编号: 209903
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CC(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)CC(C)C
• InChI: InChI=1S/C27H31N3O4/c1-16(2)13-29-15-22(31)30-14-19(17-10-8-12-21(33-4)24(17)34-5)23-18-9-6-7-11-20(18)28-25(23)27(30,3)26(29)32/h6-12,16,19,28H,13-15H2,1-5H3/t19?,27-/m0/s1
• InChIKey: FGURMLUCDYRTCJ-NZVRHLSZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(2,3-dimethoxyphenyl)-2-methyl-4-(2-methylpropyl)-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-(2-methylpropyl)-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: 164265813
• PubChem CID: 16403019

理论计算性质

• Acid pKa: 14.901115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.09237
• LogD (pH = 7.4): 3.09237
• Log P: 3.09237
• 摩尔折射率: 129.9824 cm^3
• 极化性: 51.367386 Å^3
• 极化表面积: 74.87 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

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