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

• ChemBase编号: 212205
• 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)c1cc(c(cc1)O)OC)C2)CC)C
• Canonical SMILES: COc1cc(ccc1O)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)12-5-6-13(21)14(7-12)23-3/h5-7,15,21H,4,8-11H2,1-3H3/t15?,17-,18+
• InChIKey: APLQNRDKBILKDX-ZNXRZULTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268115
• PubChem CID: 4964384

理论计算性质

• Acid pKa: 9.907006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5679576
• LogD (pH = 7.4): 2.8915246
• Log P: 2.8990736
• 摩尔折射率: 88.0557 cm^3
• 极化性: 34.642433 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