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

• ChemBase编号: 840113
• 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)Cc1ncccc1)CC1CCC1
• Canonical SMILES: c1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H27N3/c1-2-9-19-17(6-1)13-20-10-16-7-8-18(14-20)21(12-16)11-15-4-3-5-15/h1-2,6,9,15-16,18H,3-5,7-8,10-14H2/t16-,18+/m0/s1
• InChIKey: XYLQTHBEWCDFOD-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -0.73

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0024729
• LogD (pH = 7.4): 0.96370685
• Log P: 2.4207938
• 摩尔折射率: 86.3361 cm^3
• 极化性: 34.263477 Å^3
• 极化表面积: 19.37 Å^2