(8S)-6-(5-hydroxypentyl)-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: 198904
• 分子式: C28H33N3O6
• 平均质量: 507.57812
• 单一同位素质量: 507.23693579
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCO)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)c(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C28H33N3O6/c1-35-22-13-17(14-23(36-2)27(22)37-3)26-25-19(18-9-5-6-10-20(18)29-25)15-21-28(34)30(11-7-4-8-12-32)16-24(33)31(21)26/h5-6,9-10,13-14,21,26,29,32H,4,7-8,11-12,15-16H2,1-3H3/t21-,26?/m0/s1
• InChIKey: XMNIUZONIYFANF-GVNKFJBHSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(5-hydroxypentyl)-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-(5-hydroxypentyl)-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: 164254814
• PubChem CID: 16399286

理论计算性质

• Acid pKa: 15.169876
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8748821
• LogD (pH = 7.4): 1.8748821
• Log P: 1.8748821
• 摩尔折射率: 138.1076 cm^3
• 极化性: 54.51175 Å^3
• 极化表面积: 104.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds