(8S)-6-[(4-methylphenyl)methyl]-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: 197646
• 分子式: C28H25N3O2
• 平均质量: 435.517
• 单一同位素质量: 435.19467706
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1ccc(cc1)C)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: Cc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H25N3O2/c1-18-11-13-19(14-12-18)16-30-17-25(32)31-24(28(30)33)15-22-21-9-5-6-10-23(21)29-26(22)27(31)20-7-3-2-4-8-20/h2-14,24,27,29H,15-17H2,1H3/t24-,27?/m0/s1
• InChIKey: ZYMQZIUGZFDEFL-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-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: 164253556
• PubChem CID: 16399008

理论计算性质

• Acid pKa: 15.169932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.254001
• LogD (pH = 7.4): 4.254001
• Log P: 4.254001
• 摩尔折射率: 127.9685 cm^3
• 极化性: 50.359818 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: Rare Derivatives of Natural Compounds