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

• ChemBase编号: 211760
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: [C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1c(c(OC)ccc1)O)C2)CC)C
• Canonical SMILES: COc1cccc(c1O)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)CC)C
• InChI: InChI=1S/C18H24N2O3/c1-4-18-10-19-8-17(2,16(18)22)9-20(11-18)15(19)12-6-5-7-13(23-3)14(12)21/h5-7,15,21H,4,8-11H2,1-3H3/t15?,17-,18+
• InChIKey: PGRZKKGBLLDBOW-ZNXRZULTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267670
• PubChem CID: 4839069

理论计算性质

• Acid pKa: 8.5323105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9789456
• LogD (pH = 7.4): 2.826241
• Log P: 2.8990736
• 摩尔折射率: 88.0557 cm^3
• 极化性: 34.642776 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds