6,7-dimethoxy-3-{[(5s,7s)-5,7-dimethyl-6-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]amino}-1,3-dihydro-2-benzofuran-1-one

• ChemBase编号: 222560
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: C1(N2C[C@]3(C([C@](CN1C3)(C2)C)c1ccccc1)C)NC1OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2NC1N2C[C@@]3(CN1C[C@](C2)(C3c1ccccc1)C)C
• InChI: InChI=1S/C26H31N3O4/c1-25-12-28-14-26(2,21(25)16-8-6-5-7-9-16)15-29(13-25)24(28)27-22-17-10-11-18(31-3)20(32-4)19(17)23(30)33-22/h5-11,21-22,24,27H,12-15H2,1-4H3/t21?,22?,24?,25-,26+
• InChIKey: QIEMCEJKVWHTAZ-ZBYKETKTSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3-{[(5s,7s)-5,7-dimethyl-6-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]amino}-1,3-dihydro-2-benzofuran-1-one
• IUPAC传统名: 6,7-dimethoxy-3-{[(1r,5R,7S)-5,7-dimethyl-6-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-2-yl]amino}-3H-2-benzofuran-1-one

登记号

• PubChem SID: 164278470
• PubChem CID: 42649035

理论计算性质

• Acid pKa: 15.727027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.148193
• LogD (pH = 7.4): 4.1568513
• Log P: 4.156963
• 摩尔折射率: 124.8552 cm^3
• 极化性: 49.375366 Å^3
• 极化表面积: 63.27 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: Derivatives & analogs of Natural Compounds