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

• ChemBase编号: 747147
• 分子式: C18H27N3
• 平均质量: 285.42708
• 单一同位素质量: 285.22049788
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)CC1CCC1
• Canonical SMILES: c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H27N3/c1-3-15(4-1)12-21-13-17-6-7-18(21)14-20(11-17)10-16-5-2-8-19-9-16/h2,5,8-9,15,17-18H,1,3-4,6-7,10-14H2/t17-,18+/m0/s1
• InChIKey: VFQQYWFYOFHVIH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-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): -1.3464905
• LogD (pH = 7.4): 0.8100925
• Log P: 2.3393219
• 摩尔折射率: 86.8583 cm^3
• 极化性: 34.26261 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: 2.06
• LOG S: -0.73
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4