3-(4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)prop-2-yn-1-ol

• ChemBase编号: 499475
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C23H27N3O/c27-13-3-4-19-6-8-20(9-7-19)15-26-16-21-10-11-23(26)18-25(14-21)17-22-5-1-2-12-24-22/h1-2,5-9,12,21,23,27H,10-11,13-18H2/t21-,23+/m0/s1
• InChIKey: MXGKFQHYMKKUDZ-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)prop-2-yn-1-ol
• IUPAC传统名: 3-(4-{[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)prop-2-yn-1-ol
• 别名: 3-(4-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.117991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21482687
• LogD (pH = 7.4): 1.7925241
• Log P: 2.626615
• 摩尔折射率: 106.8535 cm^3
• 极化性: 42.25112 Å^3
• 极化表面积: 39.6 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: 2.18
• LOG S: -1.39
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6