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

• ChemBase编号: 212582
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc(c(cc1)OC)OC)C2)CC)C
• Canonical SMILES: COc1ccc(cc1OC)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)CC)C
• InChI: InChI=1S/C19H26N2O3/c1-5-19-11-20-9-18(2,17(19)22)10-21(12-19)16(20)13-6-7-14(23-3)15(8-13)24-4/h6-8,16H,5,9-12H2,1-4H3/t16?,18-,19+
• InChIKey: AKMKDIGCULKWBY-JLYLLQBASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268492
• PubChem CID: 4965288

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.720207
• LogD (pH = 7.4): 3.0389285
• Log P: 3.0449677
• 摩尔折射率: 92.538 cm^3
• 极化性: 36.554646 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 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