(8S)-6-cyclopentyl-2-[3-methoxy-4-(propan-2-yloxy)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: 202669
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCC1)c1c([nH]3)cccc1)c1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCC1
• InChI: InChI=1S/C29H33N3O4/c1-17(2)36-24-13-12-18(14-25(24)35-3)28-27-21(20-10-6-7-11-22(20)30-27)15-23-29(34)31(16-26(33)32(23)28)19-8-4-5-9-19/h6-7,10-14,17,19,23,28,30H,4-5,8-9,15-16H2,1-3H3/t23-,28?/m0/s1
• InChIKey: JZZMVWFHXBJSRA-UHFKCPIBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-cyclopentyl-2-[3-methoxy-4-(propan-2-yloxy)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-cyclopentyl-2-(4-isopropoxy-3-methoxyphenyl)-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: 164258579
• PubChem CID: 16400290

理论计算性质

• Acid pKa: 15.169901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.828849
• LogD (pH = 7.4): 3.828849
• Log P: 3.828849
• 摩尔折射率: 136.8217 cm^3
• 极化性: 54.32107 Å^3
• 极化表面积: 74.87 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: Rare Derivatives of Natural Compounds