3,5-dimethyl-6-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)-7H-furo[3,2-g]chromen-7-one

• ChemBase编号: 219693
• 分子式: C26H31NO4
• 平均质量: 421.52864
• 单一同位素质量: 421.22530848
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)CCc1c(c2c(oc1=O)cc1c(c2)c(co1)C)C
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H31NO4/c1-15-12-30-21-9-22-20(8-19(15)21)16(2)18(24(29)31-22)6-7-23(28)27-14-26(5)11-17(27)10-25(3,4)13-26/h8-9,12,17H,6-7,10-11,13-14H2,1-5H3
• InChIKey: XCLMNFANGATWRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-6-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)-7H-furo[3,2-g]chromen-7-one
• IUPAC传统名: 3,5-dimethyl-6-(3-oxo-3-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}propyl)furo[3,2-g]chromen-7-one

登记号

• PubChem SID: 164275603
• PubChem CID: 16409585

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5713506
• LogD (pH = 7.4): 4.5713634
• Log P: 4.5713634
• 摩尔折射率: 119.128 cm^3
• 极化性: 47.370037 Å^3
• 极化表面积: 59.75 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