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

• ChemBase编号: 191475
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCC1=CCCCC1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CCC2=CCCCC2)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C24H29N3O2/c1-24(2)22-18(17-10-6-7-11-19(17)25-22)14-20-23(29)26(15-21(28)27(20)24)13-12-16-8-4-3-5-9-16/h6-8,10-11,20,25H,3-5,9,12-15H2,1-2H3/t20-/m0/s1
• InChIKey: AKTFCXMOFKGSFT-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[2-(cyclohex-1-en-1-yl)ethyl]-2,2-dimethyl-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-[2-(cyclohex-1-en-1-yl)ethyl]-2,2-dimethyl-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: 164247385
• PubChem CID: 7079459

理论计算性质

• Acid pKa: 15.214889
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.004337
• LogD (pH = 7.4): 3.004337
• Log P: 3.004337
• 摩尔折射率: 114.3619 cm^3
• 极化性: 44.99069 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 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