2-(3,4,5-trimethoxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]ethan-1-one

• ChemBase编号: 189986
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c12[C@@H]3C([C@@H]3Cc1n(nc2C)C(=O)Cc1cc(c(c(c1)OC)OC)OC)(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)CC(=O)n1nc(c2c1C[C@@H]1[C@H]2C1(C)C)C
• InChI: InChI=1S/C21H26N2O4/c1-11-18-14(10-13-19(18)21(13,2)3)23(22-11)17(24)9-12-7-15(25-4)20(27-6)16(8-12)26-5/h7-8,13,19H,9-10H2,1-6H3/t13-,19-/m1/s1
• InChIKey: ZZICUUURZWIZKM-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4,5-trimethoxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]ethan-1-one
• IUPAC传统名: 2-(3,4,5-trimethoxyphenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.0^2,^4]nona-1(6),8-dien-7-yl]ethanone

登记号

• PubChem SID: 164245896
• PubChem CID: 11874099

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.114522
• LogD (pH = 7.4): 2.1145241
• Log P: 2.1145241
• 摩尔折射率: 102.3491 cm^3
• 极化性: 39.2348 Å^3
• 极化表面积: 62.58 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

• 简要说明: 2 Isomers (3:1)
• 分类: Derivatives & analogs of Natural Compounds