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

• ChemBase编号: 326800
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2cc(OC)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)c1cccc(c1)OC
• InChI: InChI=1S/C23H28N2O3/c1-27-21-10-7-17(8-11-21)13-24-14-18-6-9-20(16-24)25(15-18)23(26)19-4-3-5-22(12-19)28-2/h3-5,7-8,10-12,18,20H,6,9,13-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: YYAYRSNWARROAL-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methoxybenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-methoxybenzoyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-methoxybenzoyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6236871
• LogD (pH = 7.4): 2.388599
• Log P: 3.0975745
• 摩尔折射率: 110.3403 cm^3
• 极化性: 42.587616 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.11
• LOG S: -4.63
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5