(8S)-6-[2-(4-methoxyphenyl)ethyl]-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: 198165
• 分子式: C32H33N3O3
• 平均质量: 507.62272
• 单一同位素质量: 507.25219193
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2ccc(cc2)OC)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C32H33N3O3/c1-20(2)22-10-12-23(13-11-22)31-30-26(25-6-4-5-7-27(25)33-30)18-28-32(37)34(19-29(36)35(28)31)17-16-21-8-14-24(38-3)15-9-21/h4-15,20,28,31,33H,16-19H2,1-3H3/t28-,31?/m0/s1
• InChIKey: IAVPZTPQUKDLKR-NPHAVVRNSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[2-(4-methoxyphenyl)ethyl]-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: (8S)-2-(4-isopropylphenyl)-6-[2-(4-methoxyphenyl)ethyl]-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: 164254075
• PubChem CID: 16399114

理论计算性质

• Acid pKa: 15.169945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.116579
• LogD (pH = 7.4): 5.116579
• Log P: 5.116579
• 摩尔折射率: 148.3363 cm^3
• 极化性: 58.390903 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds