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

• ChemBase编号: 201822
• 分子式: C28H33N3O5
• 平均质量: 491.57872
• 单一同位素质量: 491.24202117
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCC)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)c(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C28H33N3O5/c1-5-6-9-12-30-16-24(32)31-21(28(30)33)15-19-18-10-7-8-11-20(18)29-25(19)26(31)17-13-22(34-2)27(36-4)23(14-17)35-3/h7-8,10-11,13-14,21,26,29H,5-6,9,12,15-16H2,1-4H3/t21-,26?/m0/s1
• InChIKey: IIWCHMHOHWWUJO-GVNKFJBHSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-pentyl-2-(3,4,5-trimethoxyphenyl)-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-pentyl-2-(3,4,5-trimethoxyphenyl)-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: 164257732
• PubChem CID: 16399938

理论计算性质

• Acid pKa: 15.169876
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3115606
• LogD (pH = 7.4): 3.3115606
• Log P: 3.3115606
• 摩尔折射率: 136.1789 cm^3
• 极化性: 53.884846 Å^3
• 极化表面积: 84.1 Å^2
• 可自由旋转的化学键: 8
• 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