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

• ChemBase编号: 213046
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cc(c(cc1)O)O)C2)CC)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1ccc(c(c1)O)O)C
• InChI: InChI=1S/C17H22N2O3/c1-3-17-9-18-7-16(2,15(17)22)8-19(10-17)14(18)11-4-5-12(20)13(21)6-11/h4-6,14,20-21H,3,7-10H2,1-2H3/t14?,16-,17+
• InChIKey: GYRBKERJGZBEFB-ZXFUBFMLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268956
• PubChem CID: 4966453

理论计算性质

• Acid pKa: 9.205932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5231102
• LogD (pH = 7.4): 2.7426684
• Log P: 2.7531796
• 摩尔折射率: 83.5734 cm^3
• 极化性: 32.73137 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2
• 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