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

• ChemBase编号: 645778
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H23N5/c1-14-4-2-5-16(21-14)12-22-10-15-6-7-17(22)13-23(11-15)18-19-8-3-9-20-18/h2-5,8-9,15,17H,6-7,10-13H2,1H3/t15-,17-/m1/s1
• InChIKey: LMJVATZADVFPLM-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.123352624
• LogD (pH = 7.4): 1.6999712
• Log P: 1.9734138
• 摩尔折射率: 91.4934 cm^3
• 极化性: 34.9398 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -1.04
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3