(8S)-6-(2-hydroxy-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: 197654
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N12[C@H](C(=O)N(CC1=O)CC(c1ccccc1)O)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: OC(c1ccccc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c26-20(14-6-2-1-3-7-14)12-24-13-21(27)25-11-18-16(10-19(25)22(24)28)15-8-4-5-9-17(15)23-18/h1-9,19-20,23,26H,10-13H2/t19-,20?/m0/s1
• InChIKey: OULTVDXVOBAJKG-XJDOXCRVSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(2-hydroxy-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-hydroxy-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: 164253564
• PubChem CID: 16399009

理论计算性质

• Acid pKa: 14.068679
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3260049
• LogD (pH = 7.4): 1.3260047
• Log P: 1.3260049
• 摩尔折射率: 104.607 cm^3
• 极化性: 41.424953 Å^3
• 极化表面积: 76.64 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