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

• ChemBase编号: 530225
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)Cc2ccc(cc2)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)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H28N2O3/c1-28-22-10-5-18(6-11-22)13-24-14-19-2-7-20(16-24)25(15-19)23(27)12-17-3-8-21(26)9-4-17/h3-6,8-11,19-20,26H,2,7,12-16H2,1H3/t19-,20+/m0/s1
• InChIKey: AMLWVXGIJFFCPT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-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-(4-hydroxyphenyl)-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 4-{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: 9.519119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2879841
• LogD (pH = 7.4): 2.0588202
• Log P: 2.7484386
• 摩尔折射率: 109.9094 cm^3
• 极化性: 42.732918 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