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

• ChemBase编号: 199008
• 分子式: C30H31N3O2
• 平均质量: 465.58604
• 单一同位素质量: 465.24162725
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCC)c1c([nH]3)cccc1)c1c2c(ccc1)cccc2
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc3c2cccc3)[nH]c2c1cccc2
• InChI: InChI=1S/C30H31N3O2/c1-2-3-4-9-17-32-19-27(34)33-26(30(32)35)18-24-22-14-7-8-16-25(22)31-28(24)29(33)23-15-10-12-20-11-5-6-13-21(20)23/h5-8,10-16,26,29,31H,2-4,9,17-19H2,1H3/t26-,29?/m0/s1
• InChIKey: NECZDMSIDMYKAZ-QUWDGAPNSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-hexyl-2-(naphthalen-1-yl)-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-hexyl-2-(naphthalen-1-yl)-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: 164254918
• PubChem CID: 16399310

理论计算性质

• Acid pKa: 15.169454
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.21862
• LogD (pH = 7.4): 5.21862
• Log P: 5.21862
• 摩尔折射率: 137.8405 cm^3
• 极化性: 55.76537 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6
• 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