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

• ChemBase编号: 210931
• 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)CCCC)c1c(c(OC)ccc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1cccc(c1OC)OC)cccc3
• InChI: InChI=1S/C27H31N3O4/c1-5-6-14-29-16-22(31)30-15-19(17-11-9-13-21(33-3)24(17)34-4)23-18-10-7-8-12-20(18)28-25(23)27(30,2)26(29)32/h7-13,19,28H,5-6,14-16H2,1-4H3/t19?,27-/m0/s1
• InChIKey: BKRXTAIWPPBZMF-NZVRHLSZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-butyl-9-(2,3-dimethoxyphenyl)-2-methyl-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)-4-butyl-9-(2,3-dimethoxyphenyl)-2-methyl-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: 164266841
• PubChem CID: 16403565

理论计算性质

• Acid pKa: 14.901115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1719658
• LogD (pH = 7.4): 3.1719658
• Log P: 3.1719658
• 摩尔折射率: 130.1118 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: 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