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

• ChemBase编号: 190092
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCCCC)c1c([nH]2)cccc1
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H27N3O2/c1-4-5-8-11-23-13-18(25)24-17(20(23)26)12-15-14-9-6-7-10-16(14)22-19(15)21(24,2)3/h6-7,9-10,17,22H,4-5,8,11-13H2,1-3H3/t17-/m0/s1
• InChIKey: FRHPYELSQBILMQ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2,2-dimethyl-6-pentyl-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)-2,2-dimethyl-6-pentyl-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: 164246002
• PubChem CID: 7079106

理论计算性质

• LogD (pH = 5.5): 2.6974862
• LogD (pH = 7.4): 2.6974862
• Log P: 2.6974862
• 摩尔折射率: 101.5635 cm^3
• 极化性: 40.429764 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.21489
• 质子受体: 2
• 质子供体: 1

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds