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

• ChemBase编号: 201009
• 分子式: C30H29N3O3
• 平均质量: 479.56956
• 单一同位素质量: 479.2208918
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2ccc(cc2)OC)Cc2c(C1c1ccc(cc1)C)[nH]c1c2cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O3/c1-19-7-11-21(12-8-19)29-28-24(23-5-3-4-6-25(23)31-28)17-26-30(35)32(18-27(34)33(26)29)16-15-20-9-13-22(36-2)14-10-20/h3-14,26,29,31H,15-18H2,1-2H3/t26-,29?/m0/s1
• InChIKey: MWAAKLWQNZISNC-QUWDGAPNSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)-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-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)-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: 164256919
• PubChem CID: 16399768

理论计算性质

• Acid pKa: 15.169945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.384991
• LogD (pH = 7.4): 4.384991
• Log P: 4.384991
• 摩尔折射率: 139.1867 cm^3
• 极化性: 54.70259 Å^3
• 极化表面积: 65.64 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