(8S)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-6-(2-methylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 203163
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC(C)C)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)CC(C)C
• InChI: InChI=1S/C28H33N3O4/c1-16(2)14-30-15-25(32)31-22(28(30)33)13-20-19-8-6-7-9-21(19)29-26(20)27(31)18-10-11-23(35-17(3)4)24(12-18)34-5/h6-12,16-17,22,27,29H,13-15H2,1-5H3/t22-,27?/m0/s1
• InChIKey: WFFLSZLDOYIXSH-YMQLSTQVSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]-6-(2-methylpropyl)-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)-2-(4-isopropoxy-3-methoxyphenyl)-6-(2-methylpropyl)-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: 164259073
• PubChem CID: 16400571

理论计算性质

• Acid pKa: 15.16991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7184505
• LogD (pH = 7.4): 3.7184505
• Log P: 3.7184505
• 摩尔折射率: 134.1527 cm^3
• 极化性: 53.208855 Å^3
• 极化表面积: 74.87 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: Rare Derivatives of Natural Compounds