4-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase编号: 733516
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C22H30N2O3/c1-22(2,26)10-9-17-5-4-6-19(13-17)21(25)24-15-18-7-8-20(16-24)23(14-18)11-12-27-3/h4-6,13,18,20,26H,7-8,11-12,14-16H2,1-3H3/t18-,20-/m1/s1
• InChIKey: LNAZXJLOKARKHM-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-{3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• 别名: 4-(3-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6183555
• LogD (pH = 7.4): 1.1555393
• Log P: 2.0451143
• 摩尔折射率: 105.3496 cm^3
• 极化性: 41.054924 Å^3
• 极化表面积: 53.01 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: 1.69
• LOG S: -3.34
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6