4-methyl-2-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol

• ChemBase编号: 575075
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C(=O)c2c(ccc(c2)C)O)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C)O
• InChI: InChI=1S/C16H22N2O2/c1-11-3-6-15(19)14(7-11)16(20)18-9-12-4-5-13(10-18)17(2)8-12/h3,6-7,12-13,19H,4-5,8-10H2,1-2H3/t12-,13-/m1/s1
• InChIKey: JHRCGVQNANPIAH-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.766856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13353828
• LogD (pH = 7.4): 1.6023747
• Log P: 1.9758009
• 摩尔折射率: 79.8234 cm^3
• 极化性: 30.329908 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.0
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1