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

• ChemBase编号: 193438
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCCCO)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: OCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N3O3/c23-9-5-1-4-8-21-12-18(24)22-11-16-14(10-17(22)19(21)25)13-6-2-3-7-15(13)20-16/h2-3,6-7,17,20,23H,1,4-5,8-12H2/t17-/m0/s1
• InChIKey: RCDWVMFOWRMSGY-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(5-hydroxypentyl)-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)-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: 164249348
• PubChem CID: 1796033

理论计算性质

• Acid pKa: 15.358375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56365573
• LogD (pH = 7.4): 0.56365573
• Log P: 0.56365573
• 摩尔折射率: 94.4352 cm^3
• 极化性: 37.358654 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 5
• 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