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

• ChemBase编号: 206478
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCC)c1c([nH]3)cccc1)c1cc(c(cc1)OCC)OC
• Canonical SMILES: CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(c(c2)OC)OCC)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O4/c1-4-6-13-29-16-24(31)30-21(27(29)32)15-19-18-9-7-8-10-20(18)28-25(19)26(30)17-11-12-22(34-5-2)23(14-17)33-3/h7-12,14,21,26,28H,4-6,13,15-16H2,1-3H3/t21-,26?/m0/s1
• InChIKey: JWHNNBOXJCXQLJ-GVNKFJBHSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-butyl-2-(4-ethoxy-3-methoxyphenyl)-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)-6-butyl-2-(4-ethoxy-3-methoxyphenyl)-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: 164262388
• PubChem CID: 16401613

理论计算性质

• Acid pKa: 15.16991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3814714
• LogD (pH = 7.4): 3.3814714
• Log P: 3.3814714
• 摩尔折射率: 129.8633 cm^3
• 极化性: 51.36627 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 7
• 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