(8S)-6-(2-hydroxy-2-phenylethyl)-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: 195484
• 分子式: C28H25N3O3
• 平均质量: 451.5164
• 单一同位素质量: 451.18959168
• SMILES: N12[C@H](C(=O)N(CC1=O)CC(c1ccccc1)O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: OC(c1ccccc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C28H25N3O3/c32-24(18-9-3-1-4-10-18)16-30-17-25(33)31-23(28(30)34)15-21-20-13-7-8-14-22(20)29-26(21)27(31)19-11-5-2-6-12-19/h1-14,23-24,27,29,32H,15-17H2/t23-,24?,27?/m0/s1
• InChIKey: MAXJDDNQLDCTFP-HVNPKJTBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(2-hydroxy-2-phenylethyl)-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-(2-hydroxy-2-phenylethyl)-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: 164251394
• PubChem CID: 16398587

理论计算性质

• Acid pKa: 14.056737
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.110245
• LogD (pH = 7.4): 3.110245
• Log P: 3.110245
• 摩尔折射率: 128.8898 cm^3
• 极化性: 51.030785 Å^3
• 极化表面积: 76.64 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