(1S,9R)-11-[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 217524
• 分子式: C30H34N2O6
• 平均质量: 518.60076
• 单一同位素质量: 518.24168682
• SMILES: n12c([C@@H]3CN(C(=O)COc4c5c(c6c(OC(CC6)(C)C)c4)oc(=O)cc5CCC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C30H34N2O6/c1-4-6-19-12-27(35)37-29-21-9-10-30(2,3)38-23(21)13-24(28(19)29)36-17-26(34)31-14-18-11-20(16-31)22-7-5-8-25(33)32(22)15-18/h5,7-8,12-13,18,20H,4,6,9-11,14-17H2,1-3H3
• InChIKey: XOFWVRUKHYEFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[2-({8,8-dimethyl-2-oxo-4-propyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164273434
• PubChem CID: 16407534

理论计算性质

• Acid pKa: 16.5766
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8695755
• LogD (pH = 7.4): 2.8695755
• Log P: 2.8695755
• 摩尔折射率: 144.8617 cm^3
• 极化性: 54.690735 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds