(1S,9R)-11-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 216639
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: n12c([C@@H]3CN(C(=O)C(Oc4c(c5oc(=O)c6c(c5cc4)CCCC6)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Oc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C28H30N2O5/c1-16-24(11-10-21-20-6-3-4-7-22(20)28(33)35-26(16)21)34-17(2)27(32)29-13-18-12-19(15-29)23-8-5-9-25(31)30(23)14-18/h5,8-11,17-19H,3-4,6-7,12-15H2,1-2H3
• InChIKey: LTDGKTSOPNVHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164272549
• PubChem CID: 16406899

理论计算性质

• Acid pKa: 17.282974
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8596482
• LogD (pH = 7.4): 2.8596482
• Log P: 2.8596482
• 摩尔折射率: 133.5209 cm^3
• 极化性: 50.32124 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3
• 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