(1S,5R)-6-(naphthalen-2-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 664636
• 分子式: C24H27N3
• 平均质量: 357.49128
• 单一同位素质量: 357.22049788
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H27N3/c1-2-6-23-12-19(7-9-22(23)5-1)16-27-17-21-8-10-24(27)18-26(15-21)14-20-4-3-11-25-13-20/h1-7,9,11-13,21,24H,8,10,14-18H2/t21-,24+/m0/s1
• InChIKey: TYSLSMGLOOYRJF-XUZZJYLKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(naphthalen-2-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(naphthalen-2-ylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-naphthylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7404228
• LogD (pH = 7.4): 2.810536
• Log P: 3.8281257
• 摩尔折射率: 111.3781 cm^3
• 极化性: 44.842712 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -2.33
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4