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

• ChemBase编号: 201136
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)C3CCCCC3)C2C)c2c([nH]1)cccc2
• Canonical SMILES: O=C1CN(C2CCCCC2)C(=O)[C@H]2N1C(C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-13-20-16(15-9-5-6-10-17(15)22-20)11-18-21(26)23(12-19(25)24(13)18)14-7-3-2-4-8-14/h5-6,9-10,13-14,18,22H,2-4,7-8,11-12H2,1H3/t13?,18-/m0/s1
• InChIKey: LYEDWDLSOJPGCM-UWBLVGDVSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-cyclohexyl-2-methyl-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-cyclohexyl-2-methyl-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: 164257046
• PubChem CID: 16399786

理论计算性质

• Acid pKa: 15.286983
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4477122
• LogD (pH = 7.4): 2.4477122
• Log P: 2.4477122
• 摩尔折射率: 99.4649 cm^3
• 极化性: 39.69748 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 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