(8R)-6-(2-hydroxy-2-phenylethyl)-2-[4-(propan-2-yl)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: 199720
• 分子式: C31H31N3O3
• 平均质量: 493.59614
• 单一同位素质量: 493.23654187
• SMILES: N12[C@@H](C(=O)N(CC2=O)CC(c2ccccc2)O)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: O=C1CN(CC(c2ccccc2)O)C(=O)[C@@H]2N1C(c1ccc(cc1)C(C)C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C31H31N3O3/c1-19(2)20-12-14-22(15-13-20)30-29-24(23-10-6-7-11-25(23)32-29)16-26-31(37)33(18-28(36)34(26)30)17-27(35)21-8-4-3-5-9-21/h3-15,19,26-27,30,32,35H,16-18H2,1-2H3/t26-,27?,30?/m1/s1
• InChIKey: MHWKAOVULITPHV-FVEFLQRYSA-N

名称和登记号

名称

• IUPAC标准名: (8R)-6-(2-hydroxy-2-phenylethyl)-2-[4-(propan-2-yl)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: (8R)-6-(2-hydroxy-2-phenylethyl)-2-(4-isopropylphenyl)-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: 164255630
• PubChem CID: 16399463

理论计算性质

• Acid pKa: 14.056737
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.355254
• LogD (pH = 7.4): 4.355254
• Log P: 4.355254
• 摩尔折射率: 143.0806 cm^3
• 极化性: 56.484447 Å^3
• 极化表面积: 76.64 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: Derivatives & analogs of Natural Compounds