(1S,5R)-6-[(4-methoxy-3-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 391886
• 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)Cc1cnccc1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O/c1-17-10-18(6-8-22(17)26-2)14-25-15-20-5-7-21(25)16-24(13-20)12-19-4-3-9-23-11-19/h3-4,6,8-11,20-21H,5,7,12-16H2,1-2H3/t20-,21+/m0/s1
• InChIKey: IGVYMYDCHUYUOW-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(4-methoxy-3-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(4-methoxy-3-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-methoxy-3-methylbenzyl)-3-(3-pyridinylmethyl)-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): 0.10212863
• LogD (pH = 7.4): 2.1731038
• Log P: 3.194399
• 摩尔折射率: 106.4323 cm^3
• 极化性: 41.49968 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