(1R,5R)-6-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 387572
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C21H29N3O2/c1-22(2)21(26)24-15-19-10-11-20(16-24)23(14-19)13-18-8-6-17(7-9-18)5-3-4-12-25/h6-9,19-20,25H,4,10-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: YQQMXAVRJQDQLE-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[4-(4-hydroxybut-1-yn-1-yl)benzyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

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): -0.9572781
• LogD (pH = 7.4): 0.81679857
• Log P: 1.6677047
• 摩尔折射率: 102.4163 cm^3
• 极化性: 39.872547 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.05
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5