2-[(1S,5R)-6-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 709586
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C21H29N3O2/c1-22(2)21(26)16-23-12-19-9-10-20(15-23)24(14-19)13-18-7-5-17(6-8-18)4-3-11-25/h5-8,19-20,25H,9-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: BQTMYPQGRVJQAH-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[4-(3-hydroxy-1-propyn-1-yl)benzyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.117993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9939729
• LogD (pH = 7.4): -0.25756183
• Log P: 1.1567354
• 摩尔折射率: 102.6202 cm^3
• 极化性: 40.265087 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.11
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6