(5s,7s)-2-(4-ethoxy-3-methoxyphenyl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 210965
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc(c(cc1)OCC)OC)C2)CC)C
• Canonical SMILES: CCOc1ccc(cc1OC)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)CC)C
• InChI: InChI=1S/C20H28N2O3/c1-5-20-12-21-10-19(3,18(20)23)11-22(13-20)17(21)14-7-8-15(25-6-2)16(9-14)24-4/h7-9,17H,5-6,10-13H2,1-4H3/t17?,19-,20+
• InChIKey: BACLSSHVTRZXNM-CTXDPNEZSA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-2-(4-ethoxy-3-methoxyphenyl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: (1S,5S,7R)-2-(4-ethoxy-3-methoxyphenyl)-5-ethyl-7-methyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164266875
• PubChem CID: 4837228

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0782404
• LogD (pH = 7.4): 3.3957686
• Log P: 3.4017756
• 摩尔折射率: 97.2866 cm^3
• 极化性: 38.395817 Å^3
• 极化表面积: 42.01 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds