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

• ChemBase编号: 858202
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1nc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C22H29N3O/c1-17-4-3-5-20(23-17)15-25-14-19-6-9-21(25)16-24(13-19)12-18-7-10-22(26-2)11-8-18/h3-5,7-8,10-11,19,21H,6,9,12-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: USVRHOSRSPDQRH-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(6-methylpyridin-2-yl)methyl]-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): -0.0160395
• LogD (pH = 7.4): 1.9777776
• Log P: 2.8938198
• 摩尔折射率: 105.4604 cm^3
• 极化性: 41.500328 Å^3
• 极化表面积: 28.6 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: 2.45
• LOG S: -1.55
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5