(8S)-6-[3-(dibutylamino)propyl]-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: 198326
• 分子式: C34H46N4O2
• 平均质量: 542.75464
• 单一同位素质量: 542.36207673
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCN(CCCC)CCCC)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: CCCCN(CCCC)CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C34H46N4O2/c1-5-7-18-36(19-8-6-2)20-11-21-37-23-31(39)38-30(34(37)40)22-28-27-12-9-10-13-29(27)35-32(28)33(38)26-16-14-25(15-17-26)24(3)4/h9-10,12-17,24,30,33,35H,5-8,11,18-23H2,1-4H3/t30-,33?/m0/s1
• InChIKey: HBKUIGBREOGUIE-JKNLKRECSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[3-(dibutylamino)propyl]-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)-6-[3-(dibutylamino)propyl]-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: 164254236
• PubChem CID: 16399157

理论计算性质

• Acid pKa: 15.169952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5050864
• LogD (pH = 7.4): 3.143274
• Log P: 5.9875183
• 摩尔折射率: 163.1372 cm^3
• 极化性: 64.40511 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 12
• 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