(1R,5R)-6-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 553928
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3c(c(ccn3)OC)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1c(nccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H25N5O2/c1-25-17-6-9-20-16(18(17)26-2)13-23-10-14-4-5-15(23)12-24(11-14)19-21-7-3-8-22-19/h3,6-9,14-15H,4-5,10-13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: LKYVZJUZMSWMSD-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.34930116
• LogD (pH = 7.4): 1.4544595
• Log P: 1.5267011
• 摩尔折射率: 99.8283 cm^3
• 极化性: 38.21574 Å^3
• 极化表面积: 63.61 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: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.74
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 5