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

• ChemBase编号: 685967
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H26N2O2/c1-20(2,24)11-10-15-4-7-17(8-5-15)19(23)22-13-16-6-9-18(22)14-21(3)12-16/h4-5,7-8,16,18,24H,6,9,12-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: RJOINUUKWGICCN-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.709614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.658894
• LogD (pH = 7.4): 1.1104021
• Log P: 2.09209
• 摩尔折射率: 94.3061 cm^3
• 极化性: 36.67914 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.25
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3