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

• ChemBase编号: 222405
• 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)O)OC)C2)C)C(C)C
• Canonical SMILES: COc1cc(ccc1O)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C(C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-12(2)19-10-20-8-18(3,17(19)23)9-21(11-19)16(20)13-5-6-14(22)15(7-13)24-4/h5-7,12,16,22H,8-11H2,1-4H3/t16?,18-,19+
• InChIKey: HYOPDXLWWUFEDG-JLYLLQBASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278315
• PubChem CID: 39378062

理论计算性质

• Acid pKa: 9.90702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7377968
• LogD (pH = 7.4): 3.1749797
• Log P: 3.1860926
• 摩尔折射率: 92.6043 cm^3
• 极化性: 36.483013 Å^3
• 极化表面积: 53.01 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