3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol

• ChemBase编号: 717794
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)c2cc(O)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)O)C
• InChI: InChI=1S/C19H26N2O2/c1-14(2)8-9-20-11-15-6-7-17(20)13-21(12-15)19(23)16-4-3-5-18(22)10-16/h3-5,8,10,15,17,22H,6-7,9,11-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: ZCPRXGZXXYRZPT-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol
• IUPAC传统名: 3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol
• 别名: 3-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.937559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.013948937
• LogD (pH = 7.4): 1.7693624
• Log P: 2.2723563
• 摩尔折射率: 93.9004 cm^3
• 极化性: 35.69095 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: 2.62
• LOG S: -3.15
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3