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

• ChemBase编号: 199471
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCC)Cc2c(C1c1ccc(cc1)C)[nH]c1c2cccc1
• Canonical SMILES: CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O2/c1-3-4-13-27-15-22(29)28-21(25(27)30)14-19-18-7-5-6-8-20(18)26-23(19)24(28)17-11-9-16(2)10-12-17/h5-12,21,24,26H,3-4,13-15H2,1-2H3/t21-,24?/m0/s1
• InChIKey: PYHXNLHUWZDWGI-XEGCMXMBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-butyl-2-(4-methylphenyl)-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-butyl-2-(4-methylphenyl)-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: 164255381
• PubChem CID: 16399408

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8534272
• LogD (pH = 7.4): 3.8534272
• Log P: 3.8534272
• 摩尔折射率: 117.2295 cm^3
• 极化性: 46.27468 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds