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

• ChemBase编号: 863796
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C22H28N2O2/c25-12-2-3-17-6-8-18(9-7-17)13-23-14-19-10-11-21(23)16-24(15-19)22(26)20-4-1-5-20/h6-9,19-21,25H,1,4-5,10-16H2/t19-,21-/m1/s1
• InChIKey: JOLPTMOSCURUCL-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.117991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1504467
• LogD (pH = 7.4): 1.6236868
• Log P: 2.4896019
• 摩尔折射率: 101.1914 cm^3
• 极化性: 39.85105 Å^3
• 极化表面积: 43.78 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: 2.95
• LOG S: -4.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5