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

• ChemBase编号: 194391
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1ccccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(CCc2ccccc2)CC(=O)N2[C@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c26-21-14-24(11-10-15-6-2-1-3-7-15)22(27)20-12-17-16-8-4-5-9-18(16)23-19(17)13-25(20)21/h1-9,20,23H,10-14H2/t20-/m0/s1
• InChIKey: OZMYGEQSHRFQCI-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(2-phenylethyl)-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-phenylethyl)-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: 164250301
• PubChem CID: 11874707

理论计算性质

• Acid pKa: 15.358374
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.245001
• LogD (pH = 7.4): 2.245001
• Log P: 2.245001
• 摩尔折射率: 103.3995 cm^3
• 极化性: 40.82322 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: Derivatives & analogs of Natural Compounds