(1S,5R)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 623741
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)OC)O)CC=C(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C20H28N2O3/c1-14(2)8-9-22-17-6-5-16(20(22)24)12-21(13-17)11-15-4-7-19(25-3)18(23)10-15/h4,7-8,10,16-17,23H,5-6,9,11-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: LLMUERKCYLTVCX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-hydroxy-4-methoxybenzyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.855348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48133287
• LogD (pH = 7.4): 2.155346
• Log P: 2.572322
• 摩尔折射率: 99.7077 cm^3
• 极化性: 38.423153 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5