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

• ChemBase编号: 523189
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3cnc(nc3)c3ncccc3)C[C@H](C1)CC2
• Canonical SMILES: c1cnc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H23N7/c1-2-7-22-19(4-1)20-25-10-17(11-26-20)14-27-12-16-5-6-18(27)15-28(13-16)21-23-8-3-9-24-21/h1-4,7-11,16,18H,5-6,12-15H2/t16-,18-/m1/s1
• InChIKey: KBXTVSXGFKWFKI-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-{[2-(2-pyridinyl)-5-pyrimidinyl]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): 0.33387566
• LogD (pH = 7.4): 2.0472817
• Log P: 2.5280347
• 摩尔折射率: 119.1275 cm^3
• 极化性: 41.67269 Å^3
• 极化表面积: 70.93 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: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.85
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4