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

• ChemBase编号: 196242
• 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(CC1=O)CCCCC)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O2/c1-2-3-9-14-27-16-22(29)28-21(25(27)30)15-19-18-12-7-8-13-20(18)26-23(19)24(28)17-10-5-4-6-11-17/h4-8,10-13,21,24,26H,2-3,9,14-16H2,1H3/t21-,24?/m0/s1
• InChIKey: RAYDPGSBMODFLW-XEGCMXMBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-pentyl-2-phenyl-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-pentyl-2-phenyl-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: 164252152
• PubChem CID: 16398739

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7845745
• LogD (pH = 7.4): 3.7845745
• Log P: 3.7845745
• 摩尔折射率: 116.7893 cm^3
• 极化性: 46.35392 Å^3
• 极化表面积: 56.41 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: Rare Derivatives of Natural Compounds