{4-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenyl}methanol

• ChemBase编号: 387953
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2ccc(cc2)CO)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H28N2O3/c1-28-22-10-5-17(6-11-22)12-24-13-19-4-9-21(15-24)25(14-19)23(27)20-7-2-18(16-26)3-8-20/h2-3,5-8,10-11,19,21,26H,4,9,12-16H2,1H3/t19-,21+/m0/s1
• InChIKey: WPDSADKGINLCGU-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0037977889
• LogD (pH = 7.4): 1.76298
• Log P: 2.487896
• 摩尔折射率: 110.693 cm^3
• 极化性: 42.524467 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.13
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5