(5s,7s)-5,7-diethyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase编号: 210523
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1cc(c(cc1)O)OC)C2)CC)O)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(c(c1)OC)O)CC
• InChI: InChI=1S/C19H28N2O3/c1-4-18-9-20-11-19(5-2,17(18)23)12-21(10-18)16(20)13-6-7-14(22)15(8-13)24-3/h6-8,16-17,22-23H,4-5,9-12H2,1-3H3/t16?,17?,18-,19+
• InChIKey: XMKJPKDNBDAOOI-YHFFBGSDSA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-5,7-diethyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC传统名: (1r,5R,7S)-5,7-diethyl-2-(4-hydroxy-3-methoxyphenyl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

登记号

• PubChem SID: 164266433
• PubChem CID: 1793203

理论计算性质

• Acid pKa: 9.906992
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0033863
• LogD (pH = 7.4): 2.4138997
• Log P: 2.4240875
• 摩尔折射率: 93.2732 cm^3
• 极化性: 37.029377 Å^3
• 极化表面积: 56.17 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

• 分类: Derivatives & analogs of Natural Compounds