(1S,5R)-3-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 415107
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(C#CCCO)cc1)CC=C(C)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C23H30N2O2/c1-18(2)12-13-25-22-11-10-21(23(25)27)16-24(17-22)15-20-8-6-19(7-9-20)5-3-4-14-26/h6-9,12,21-22,26H,4,10-11,13-17H2,1-2H3/t21-,22+/m0/s1
• InChIKey: CBUXCFAMLFIMJA-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-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: 15.596411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27031687
• LogD (pH = 7.4): 2.0389388
• Log P: 3.028714
• 摩尔折射率: 108.4664 cm^3
• 极化性: 42.187916 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.11
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7