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

• ChemBase编号: 684103
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C23H28N2O3/c1-16-3-7-19(11-22(16)26)23(27)25-14-18-4-8-20(25)15-24(13-18)12-17-5-9-21(28-2)10-6-17/h3,5-7,9-11,18,20,26H,4,8,12-15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: NMADQAAXOOJZNW-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7984165
• LogD (pH = 7.4): 2.5657158
• Log P: 3.1858768
• 摩尔折射率: 110.8992 cm^3
• 极化性: 42.43881 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.66
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4