(2S)-4-[3-(1H-imidazol-1-yl)propyl]-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 207827
• 分子式: C31H35N5O4
• 平均质量: 541.6407
• 单一同位素质量: 541.26890463
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCn1cncc1)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCn1cncc1
• InChI: InChI=1S/C31H35N5O4/c1-20(2)40-25-11-10-21(16-26(25)39-4)23-17-36-27(37)18-35(14-7-13-34-15-12-32-19-34)30(38)31(36,3)29-28(23)22-8-5-6-9-24(22)33-29/h5-6,8-12,15-16,19-20,23,33H,7,13-14,17-18H2,1-4H3/t23?,31-/m0/s1
• InChIKey: FLAMVUQPFMKTIF-HPTWYVLESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[3-(1H-imidazol-1-yl)propyl]-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-4-[3-(imidazol-1-yl)propyl]-9-(4-isopropoxy-3-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164263737
• PubChem CID: 16401940

理论计算性质

• Log P: 2.5883365
• 摩尔折射率: 152.2115 cm^3
• 极化性: 59.616405 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 14.902265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0555005
• LogD (pH = 7.4): 2.5196712

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds