2-(3-hydroxyphenyl)-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 700281
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)Cc2cc(O)ccc2)[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)Cc1cccc(c1)O
• InChI: InChI=1S/C23H28N2O3/c1-28-22-9-6-17(7-10-22)13-24-14-19-5-8-20(16-24)25(15-19)23(27)12-18-3-2-4-21(26)11-18/h2-4,6-7,9-11,19-20,26H,5,8,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: FKVVNKJDHGLMOI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 3-{2-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.461817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3057707
• LogD (pH = 7.4): 2.0760932
• Log P: 2.736383
• 摩尔折射率: 109.9094 cm^3
• 极化性: 42.732944 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: 2.8
• LOG S: -3.79
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5