(8R)-6-[3-(1H-imidazol-1-yl)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: 199812
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: N12[C@@H](C(=O)N(CC2=O)CCCn2cncc2)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: O=C1CN(CCCn2cncc2)C(=O)[C@@H]2N1C(c1ccc(cc1)C(C)C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C29H31N5O2/c1-19(2)20-8-10-21(11-9-20)28-27-23(22-6-3-4-7-24(22)31-27)16-25-29(36)33(17-26(35)34(25)28)14-5-13-32-15-12-30-18-32/h3-4,6-12,15,18-19,25,28,31H,5,13-14,16-17H2,1-2H3/t25-,28?/m1/s1
• InChIKey: XJGDKXKAMHIQEE-RXVAYIKUSA-N

名称和登记号

名称

• IUPAC标准名: (8R)-6-[3-(1H-imidazol-1-yl)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: (8R)-6-[3-(imidazol-1-yl)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: 164255722
• PubChem CID: 16399487

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6951666
• LogD (pH = 7.4): 3.1593375
• Log P: 3.2280028
• 摩尔折射率: 139.3114 cm^3
• 极化性: 54.51268 Å^3
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 6
• 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