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

• ChemBase编号: 708482
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nccc(c1)OC
• InChI: InChI=1S/C22H29N3O2/c1-26-21-7-4-17(5-8-21)12-24-13-18-3-6-20(16-24)25(14-18)15-19-11-22(27-2)9-10-23-19/h4-5,7-11,18,20H,3,6,12-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: CPWFGSMTLDHGRG-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4218791
• LogD (pH = 7.4): 1.7053721
• Log P: 2.6047783
• 摩尔折射率: 107.3321 cm^3
• 极化性: 42.230328 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.81
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 6