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

• ChemBase编号: 206057
• 分子式: C28H23ClN4O4
• 平均质量: 514.95962
• 单一同位素质量: 514.14078292
• SMILES: N12[C@H](C(=O)N(CC2=O)CCc2ccc(Cl)cc2)Cc2c(C1c1ccc([N+](=O)[O-])cc1)[nH]c1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C28H23ClN4O4/c29-19-9-5-17(6-10-19)13-14-31-16-25(34)32-24(28(31)35)15-22-21-3-1-2-4-23(21)30-26(22)27(32)18-7-11-20(12-8-18)33(36)37/h1-12,24,27,30H,13-16H2/t24-,27?/m0/s1
• InChIKey: BWKYODHMXDNCEG-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[2-(4-chlorophenyl)ethyl]-2-(4-nitrophenyl)-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-chlorophenyl)ethyl]-2-(4-nitrophenyl)-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: 164261967
• PubChem CID: 16401511

理论计算性质

• Acid pKa: 15.169945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.57327
• LogD (pH = 7.4): 4.57327
• Log P: 4.57327
• 摩尔折射率: 139.8118 cm^3
• 极化性: 54.120678 Å^3
• 极化表面积: 102.23 Å^2
• 可自由旋转的化学键: 5
• 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